[(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C27H31N3O10 — CID 15452511

IUPAC[(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(NC=O)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O
InChIInChI=1S/C27H31N3O10/c1-14(2)25(34)40-23-15(3)39-27(36)19(30-24(33)21-22(32)20(37-4)9-10-28-21)12-38-26(35)18(23)11-16-5-7-17(8-6-16)29-13-31/h5-10,13-15,18-19,23,32H,11-12H2,1-4H3,(H,29,31)(H,30,33)/t15-,18+,19-,23-/m0/s1
InChIKeyVWWKUIWEUYKWMW-HZNUMKHLSA-N
MW557.56 g/mol
LogP1.38
Rot. Bonds9

About [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 15452511) has the molecular formula C27H31N3O10 and a molecular weight of 557.56 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID15452511
Molecular FormulaC27H31N3O10
Molecular Weight557.56 g/mol
Exact Mass557.20
IUPAC Name[(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(NC=O)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O
InChIInChI=1S/C27H31N3O10/c1-14(2)25(34)40-23-15(3)39-27(36)19(30-24(33)21-22(32)20(37-4)9-10-28-21)12-38-26(35)18(23)11-16-5-7-17(8-6-16)29-13-31/h5-10,13-15,18-19,23,32H,11-12H2,1-4H3,(H,29,31)(H,30,33)/t15-,18+,19-,23-/m0/s1
InChIKeyVWWKUIWEUYKWMW-HZNUMKHLSA-N
XLogP1.38
TPSA179.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 15452511) is [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(NC=O)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O.
What is the InChIKey of [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is VWWKUIWEUYKWMW-HZNUMKHLSA-N. The full InChI is InChI=1S/C27H31N3O10/c1-14(2)25(34)40-23-15(3)39-27(36)19(30-24(33)21-22(32)20(37-4)9-10-28-21)12-38-26(35)18(23)11-16-5-7-17(8-6-16)29-13-31/h5-10,13-15,18-19,23,32H,11-12H2,1-4H3,(H,29,31)(H,30,33)/t15-,18+,19-,23-/m0/s1.
What are the key properties of [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 557.56 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 15452511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).