tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamate

• ChemBase ID: 106585
• Molecular Formular: C32H46N8O7
• Molecular Mass: 654.75704
• Monoisotopic Mass: 654.34894585
• SMILES: COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CCCNC(=N)N)cc2c1cccc2
• InChI: InChI=1S/C32H46N8O7/c1-19(37-31(45)47-32(2,3)4)27(42)36-18-26(41)40-15-9-13-24(40)29(44)39-23(12-8-14-35-30(33)34)28(43)38-21-16-20-10-6-7-11-22(20)25(17-21)46-5/h6-7,10-11,16-17,19,23-24H,8-9,12-15,18H2,1-5H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H4,33,34,35)/t19-,23-,24-/m0/s1
• InChIKey: SRDBCPPSRCSREX-IGKWTDBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamate
• Synonyms: Boc-Ala-Gly-Pro-Arg-MNA; Boc-AGPR-MNA; Boc-Ala-Gly-Pro-Arg-4-Methoxy-2-Naphthylamine

Database IDs

• PubChem SID: 162105536
• PubChem CID: 25108738

CALCULATED PROPERTIES

• Acid pKa: 12.219394
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -2.0518043
• LogD (pH = 7.4): -2.0473704
• Log P: -0.05460609
• Molar Refractivity: 185.0742 cm^3
• Polarizability: 68.08078 Å^3
• Polar Surface Area: 217.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false