(2S)-1-[(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}pentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 210967
• Molecular Formular: C30H32N4O5
• Molecular Mass: 528.59888
• Monoisotopic Mass: 528.23727014
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)N2[C@H](C(=O)O)CCC2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H32N4O5/c1-3-16(2)24(29(37)33-14-8-13-22(33)30(38)39)32-27(35)23-15-20-17-9-6-7-12-21(17)31-25(20)26-18-10-4-5-11-19(18)28(36)34(23)26/h4-7,9-12,16,22-24,26,31H,3,8,13-15H2,1-2H3,(H,32,35)(H,38,39)/t16?,22-,23-,24-,26?/m0/s1
• InChIKey: JXLKCKHEADTSCK-CIEJDEJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(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}pentanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(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}pentanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164266877
• PubChem CID: 16403582

CALCULATED PROPERTIES

• Acid pKa: 3.8226254
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4066408
• LogD (pH = 7.4): -0.16486248
• Log P: 3.0869884
• Molar Refractivity: 143.7512 cm^3
• Polarizability: 56.31841 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds