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

C27H32N2O9 — CID 11145840

IUPAC[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O
InChIInChI=1S/C27H32N2O9/c1-15(2)12-21(30)38-24-16(3)37-27(34)19(29-25(32)22-23(31)20(35-4)10-11-28-22)14-36-26(33)18(24)13-17-8-6-5-7-9-17/h5-11,15-16,18-19,24,31H,12-14H2,1-4H3,(H,29,32)/t16-,18+,19-,24-/m0/s1
InChIKeyISHRABPLRWRZQX-DOGKRZLPSA-N
MW528.56 g/mol
LogP2.20
Rot. Bonds8

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

[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate (PubChem CID 11145840) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
PubChem CID11145840
Molecular FormulaC27H32N2O9
Molecular Weight528.56 g/mol
Exact Mass528.21
IUPAC Name[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O
InChIInChI=1S/C27H32N2O9/c1-15(2)12-21(30)38-24-16(3)37-27(34)19(29-25(32)22-23(31)20(35-4)10-11-28-22)14-36-26(33)18(24)13-17-8-6-5-7-9-17/h5-11,15-16,18-19,24,31H,12-14H2,1-4H3,(H,29,32)/t16-,18+,19-,24-/m0/s1
InChIKeyISHRABPLRWRZQX-DOGKRZLPSA-N
XLogP2.20
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The IUPAC name of [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate (CID 11145840) is [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The canonical SMILES for [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O.
What is the InChIKey of [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The InChIKey is ISHRABPLRWRZQX-DOGKRZLPSA-N. The full InChI is InChI=1S/C27H32N2O9/c1-15(2)12-21(30)38-24-16(3)37-27(34)19(29-25(32)22-23(31)20(35-4)10-11-28-22)14-36-26(33)18(24)13-17-8-6-5-7-9-17/h5-11,15-16,18-19,24,31H,12-14H2,1-4H3,(H,29,32)/t16-,18+,19-,24-/m0/s1.
What are the key properties of [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate has a molecular weight of 528.56 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate is sourced from PubChem (CID 11145840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).