2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide

• ChemBase ID: 130921
• Molecular Formular: C22H37N7O11
• Molecular Mass: 575.56948
• Monoisotopic Mass: 575.25510504
• SMILES: CC(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O
• Canonical SMILES: O=CN(CCCC(C(=O)NC(C(=O)N(CCCC1NC(=O)C(NC1=O)CCCN(C=O)O)O)CO)NC(=O)C)O
• InChI: InChI=1S/C22H37N7O11/c1-14(33)23-15(5-2-8-27(38)12-31)19(34)26-18(11-30)22(37)29(40)10-4-7-17-21(36)24-16(20(35)25-17)6-3-9-28(39)13-32/h12-13,15-18,30,38-40H,2-11H2,1H3,(H,23,33)(H,24,36)(H,25,35)(H,26,34)
• InChIKey: IQMHGRIOYXVPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide
• IUPAC Traditional name: 2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide
• Synonyms: Foroxymithine microbial

Database IDs

• CAS Number: 100157-28-6
• MDL Number: MFCD00079293
• PubChem SID: 162225199; 24894878
• PubChem CID: 3412

CALCULATED PROPERTIES

• Acid pKa: 7.929003
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.5744057
• LogD (pH = 7.4): -5.6942916
• Log P: -5.572797
• Molar Refractivity: 133.5111 cm^3
• Polarizability: 52.007607 Å^3
• Polar Surface Area: 258.25 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: VT8000000
• German water hazard class: 3