(2S)-3-methyl-2-[(2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}butanamido]butanoic acid

• ChemBase ID: 211025
• Molecular Formular: C29H32N4O5
• Molecular Mass: 516.58818
• Monoisotopic Mass: 516.23727014
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C29H32N4O5/c1-14(2)22(27(35)32-23(15(3)4)29(37)38)31-26(34)21-13-19-16-9-7-8-12-20(16)30-24(19)25-17-10-5-6-11-18(17)28(36)33(21)25/h5-12,14-15,21-23,25,30H,13H2,1-4H3,(H,31,34)(H,32,35)(H,37,38)/t21-,22-,23-,25?/m0/s1
• InChIKey: YRUZFCZMMJUAFN-VMJHHUBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}butanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}butanamido]butanoic acid

Database IDs

• PubChem SID: 164266935
• PubChem CID: 16403614

CALCULATED PROPERTIES

• Acid pKa: 3.8666923
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6194336
• LogD (pH = 7.4): 0.026764
• Log P: 3.2572494
• Molar Refractivity: 140.4567 cm^3
• Polarizability: 55.203922 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds