5-[2-({5-amino-1-[(1-{[1-({4-carbamimidamido-1-[(1-carbamoyl-3-methylbutyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl)carbamoyl]pentyl}carbamoyl)pyrrolidin-1-yl]-4-[2-(2-{2-[2-(2-{6-amino-2-[6-amino-2-(2-acetamido-3-sulfanylpropanamido)hexanamido]hexanamido}acetamido)-3-hydroxypropanamido]propanamido}-4-methylpentanamido)-4-carboxybutanamido]-5-oxopentanoic acid

• ChemBase ID: 106021
• Molecular Formular: C71H126N22O22S
• Molecular Mass: 1671.95934
• Monoisotopic Mass: 1670.91377478
• SMILES: CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C)C(C)O)C(=O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CCCNC(=N)N)C(O)C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CS)CCCCN)CCCCN)CO)C)CC(C)C)CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C71H126N22O22S/c1-36(2)31-48(57(75)102)90-63(108)45(20-15-29-78-71(76)77)88-69(114)56(40(7)95)92-59(104)39(6)80-61(106)43(18-10-13-27-73)87-68(113)52-21-16-30-93(52)70(115)47(23-25-55(100)101)89-64(109)46(22-24-54(98)99)86-65(110)49(32-37(3)4)91-58(103)38(5)81-66(111)50(34-94)83-53(97)33-79-60(105)42(17-9-12-26-72)84-62(107)44(19-11-14-28-74)85-67(112)51(35-116)82-41(8)96/h36-40,42-52,56,94-95,116H,9-35,72-74H2,1-8H3,(H2,75,102)(H,79,105)(H,80,106)(H,81,111)(H,82,96)(H,83,97)(H,84,107)(H,85,112)(H,86,110)(H,87,113)(H,88,114)(H,89,109)(H,90,108)(H,91,103)(H,92,104)(H,98,99)(H,100,101)(H4,76,77,78)
• InChIKey: CBYSHGDIDJRAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-({5-amino-1-[(1-{[1-({4-carbamimidamido-1-[(1-carbamoyl-3-methylbutyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl)carbamoyl]pentyl}carbamoyl)pyrrolidin-1-yl]-4-[2-(2-{2-[2-(2-{6-amino-2-[6-amino-2-(2-acetamido-3-sulfanylpropanamido)hexanamido]hexanamido}acetamido)-3-hydroxypropanamido]propanamido}-4-methylpentanamido)-4-carboxybutanamido]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[2-({5-amino-1-[(1-{[1-({4-carbamimidamido-1-[(1-carbamoyl-3-methylbutyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl)carbamoyl]pentyl}carbamoyl)pyrrolidin-1-yl]-4-[2-(2-{2-[2-(2-{6-amino-2-[6-amino-2-(2-acetamido-3-sulfanylpropanamido)hexanamido]hexanamido}acetamido)-3-hydroxypropanamido]propanamido}-4-methylpentanamido)-4-carboxybutanamido]-5-oxopentanoic acid
• Synonyms: iNOS Blocking Peptide; NITRIC OXIDE SYNTHASE BLOCKING PEPTIDE

Database IDs

• PubChem SID: 162105360
• PubChem CID: 44134856

CALCULATED PROPERTIES

• Acid pKa: 3.2756214
• H Acceptors: 28
• H Donor: 26
• LogD (pH = 5.5): -20.462063
• LogD (pH = 7.4): -19.317158
• Log P: -15.264774
• Molar Refractivity: 426.645 cm^3
• Polarizability: 163.68951 Å^3
• Polar Surface Area: 725.82 Å^2
• Rotatable Bonds: 58
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02195939

Mouse Macrophage
Purity: >95%
Immunization and blocking peptide for Anti-Inducible NOS (1131-1144)