3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; sulfuric acid

• ChemBase ID: 312997
• Molecular Formular: C25H46N14O11S
• Molecular Mass: 750.78494
• Monoisotopic Mass: 750.31911936
• SMILES: C1(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N[C@H]1C)N)C1CCNC(=N1)N)CNC(=O)CC(N)CCCN.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NCCCC(CC(=O)NC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC1=O)C1CCNC(=N1)N)N
• InChI: InChI=1S/C25H44N14O7.H2O4S/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11;1-5(2,3)4/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46);(H2,1,2,3,4)/b16-10-;/t11-,12?,13-,14?,15-,18-;/m0./s1
• InChIKey: YCGPBVPZHGYLBK-VLEBIVESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; sulfuric acid
• IUPAC Traditional name: 3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; sulfuric acid
• Synonyms: Capreomycin Sulfate

Database IDs

• CAS Number: 1405-37-4

CALCULATED PROPERTIES

• Acid pKa: 9.252202
• H Acceptors: 13
• H Donor: 13
• LogD (pH = 5.5): -19.11088
• LogD (pH = 7.4): -16.159414
• Log P: -9.877625
• Molar Refractivity: 160.6612 cm^3
• Polarizability: 62.577312 Å^3
• Polar Surface Area: 358.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sulfate