(2S)-5-(carbamoylamino)-2-(3-{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}propanamido)pentanoic acid

• ChemBase ID: 200324
• Molecular Formular: C25H29N3O7
• Molecular Mass: 483.51366
• Monoisotopic Mass: 483.20055028
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H29N3O7/c1-13-14(8-9-22(29)28-18(23(30)31)6-4-10-27-25(26)33)24(32)35-20-12-21-17(11-16(13)20)15-5-2-3-7-19(15)34-21/h11-12,18H,2-10H2,1H3,(H,28,29)(H,30,31)(H3,26,27,33)/t18-/m0/s1
• InChIKey: GKQVEGVYFVFOQA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-(3-{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}propanamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-(3-{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}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164256234
• PubChem CID: 1757570

CALCULATED PROPERTIES

• Acid pKa: 3.4783537
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.21753435
• LogD (pH = 7.4): -1.586766
• Log P: 1.7949842
• Molar Refractivity: 125.539 cm^3
• Polarizability: 49.10209 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds