[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C32H40N2O9 — CID 53381741

IUPAC[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OCc2ccccc2)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C32H40N2O9/c1-6-7-14-24-27(43-30(37)19(2)3)21(5)42-32(39)26(20(4)41-31(24)38)34-29(36)23-15-11-16-25(33-18-35)28(23)40-17-22-12-9-8-10-13-22/h8-13,15-16,18-21,24,26-27H,6-7,14,17H2,1-5H3,(H,33,35)(H,34,36)/t20-,21+,24-,26+,27+/m1/s1
InChIKeyCGRSEZCLXRGBGV-VPUMRVCOSA-N
MW596.68 g/mol
LogP4.18
Rot. Bonds12

About [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 53381741) has the molecular formula C32H40N2O9 and a molecular weight of 596.68 g/mol. Its IUPAC name is [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID53381741
Molecular FormulaC32H40N2O9
Molecular Weight596.68 g/mol
Exact Mass596.27
IUPAC Name[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OCc2ccccc2)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C32H40N2O9/c1-6-7-14-24-27(43-30(37)19(2)3)21(5)42-32(39)26(20(4)41-31(24)38)34-29(36)23-15-11-16-25(33-18-35)28(23)40-17-22-12-9-8-10-13-22/h8-13,15-16,18-21,24,26-27H,6-7,14,17H2,1-5H3,(H,33,35)(H,34,36)/t20-,21+,24-,26+,27+/m1/s1
InChIKeyCGRSEZCLXRGBGV-VPUMRVCOSA-N
XLogP4.18
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 53381741) is [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OCc2ccccc2)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is CGRSEZCLXRGBGV-VPUMRVCOSA-N. The full InChI is InChI=1S/C32H40N2O9/c1-6-7-14-24-27(43-30(37)19(2)3)21(5)42-32(39)26(20(4)41-31(24)38)34-29(36)23-15-11-16-25(33-18-35)28(23)40-17-22-12-9-8-10-13-22/h8-13,15-16,18-21,24,26-27H,6-7,14,17H2,1-5H3,(H,33,35)(H,34,36)/t20-,21+,24-,26+,27+/m1/s1.
What are the key properties of [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 596.68 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-phenylmethoxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 53381741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).