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

• ChemBase ID: 200342
• Molecular Formular: C26H31N3O7
• Molecular Mass: 497.54024
• Monoisotopic Mass: 497.21620035
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C26H31N3O7/c1-13-15(9-10-21(30)29-19(24(31)32)7-5-11-28-26(27)34)25(33)36-22-14(2)23-18(12-17(13)22)16-6-3-4-8-20(16)35-23/h12,19H,3-11H2,1-2H3,(H,29,30)(H,31,32)(H3,27,28,34)/t19-/m0/s1
• InChIKey: WAMLBGPMKVCLOU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256252
• PubChem CID: 1757632

CALCULATED PROPERTIES

• Acid pKa: 3.4924471
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.30942872
• LogD (pH = 7.4): -1.0692343
• Log P: 2.3084056
• Molar Refractivity: 130.5802 cm^3
• Polarizability: 50.861866 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