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

C28H32N2O10 — CID 15452498

IUPAC[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C28H32N2O10/c1-15(2)26(33)40-23-16(3)38-28(35)20(14-37-27(34)19(23)13-18-9-7-6-8-10-18)30-25(32)22-24(39-17(4)31)21(36-5)11-12-29-22/h6-12,15-16,19-20,23H,13-14H2,1-5H3,(H,30,32)/t16-,19+,20-,23-/m0/s1
InChIKeyTTZOASGYLRKMAN-BOWONNERSA-N
MW556.57 g/mol
LogP2.03
Rot. Bonds8

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

[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 15452498) has the molecular formula C28H32N2O10 and a molecular weight of 556.57 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID15452498
Molecular FormulaC28H32N2O10
Molecular Weight556.57 g/mol
Exact Mass556.21
IUPAC Name[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C28H32N2O10/c1-15(2)26(33)40-23-16(3)38-28(35)20(14-37-27(34)19(23)13-18-9-7-6-8-10-18)30-25(32)22-24(39-17(4)31)21(36-5)11-12-29-22/h6-12,15-16,19-20,23H,13-14H2,1-5H3,(H,30,32)/t16-,19+,20-,23-/m0/s1
InChIKeyTTZOASGYLRKMAN-BOWONNERSA-N
XLogP2.03
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-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 [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 15452498) is [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O.
What is the InChIKey of [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is TTZOASGYLRKMAN-BOWONNERSA-N. The full InChI is InChI=1S/C28H32N2O10/c1-15(2)26(33)40-23-16(3)38-28(35)20(14-37-27(34)19(23)13-18-9-7-6-8-10-18)30-25(32)22-24(39-17(4)31)21(36-5)11-12-29-22/h6-12,15-16,19-20,23H,13-14H2,1-5H3,(H,30,32)/t16-,19+,20-,23-/m0/s1.
What are the key properties of [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 556.57 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 15452498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).