(2S)-5-(carbamoylamino)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 198982
• Molecular Formular: C24H27N3O7
• Molecular Mass: 469.48708
• Monoisotopic Mass: 469.18490022
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C24H27N3O7/c1-12-14-9-16-13-5-2-3-7-18(13)33-20(16)11-19(14)34-23(31)15(12)10-21(28)27-17(22(29)30)6-4-8-26-24(25)32/h9,11,17H,2-8,10H2,1H3,(H,27,28)(H,29,30)(H3,25,26,32)/t17-/m0/s1
• InChIKey: BJSVDFZVEROZKB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164254892
• PubChem CID: 1803461

CALCULATED PROPERTIES

• Acid pKa: 3.4524343
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6869428
• LogD (pH = 7.4): -2.0386388
• Log P: 1.3504156
• Molar Refractivity: 120.938 cm^3
• Polarizability: 47.269928 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds