(2S)-5-(carbamoylamino)-2-(2-{2,7-dimethyl-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: 200988
• Molecular Formular: C25H29N3O7
• Molecular Mass: 483.51366
• Monoisotopic Mass: 483.20055028
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C25H29N3O7/c1-12-15-10-17-14-6-3-4-8-19(14)34-22(17)13(2)21(15)35-24(32)16(12)11-20(29)28-18(23(30)31)7-5-9-27-25(26)33/h10,18H,3-9,11H2,1-2H3,(H,28,29)(H,30,31)(H3,26,27,33)/t18-/m0/s1
• InChIKey: PWZHQQRINOAQAY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-(2-{2,7-dimethyl-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-{2,7-dimethyl-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: 164256898
• PubChem CID: 1806153

CALCULATED PROPERTIES

• Acid pKa: 3.4641197
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.16230924
• LogD (pH = 7.4): -1.5219581
• Log P: 1.863837
• Molar Refractivity: 125.9792 cm^3
• Polarizability: 49.02901 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