[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C29H36N2O7 — CID 118653361

IUPAC[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccccc3)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C29H36N2O7/c1-18-25(21-11-7-8-12-21)22(15-20-9-5-4-6-10-20)16-36-17-23(29(34)37-18)31-28(33)26-27(38-19(2)32)24(35-3)13-14-30-26/h4-6,9-10,13-14,18,21-23,25H,7-8,11-12,15-17H2,1-3H3,(H,31,33)/t18-,22-,23-,25+/m0/s1
InChIKeyGHZAGCCOPYULFU-ZDKQOFBKSA-N
MW524.61 g/mol
LogP3.74
Rot. Bonds7

About [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 118653361) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID118653361
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccccc3)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C29H36N2O7/c1-18-25(21-11-7-8-12-21)22(15-20-9-5-4-6-10-20)16-36-17-23(29(34)37-18)31-28(33)26-27(38-19(2)32)24(35-3)13-14-30-26/h4-6,9-10,13-14,18,21-23,25H,7-8,11-12,15-17H2,1-3H3,(H,31,33)/t18-,22-,23-,25+/m0/s1
InChIKeyGHZAGCCOPYULFU-ZDKQOFBKSA-N
XLogP3.74
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate 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 [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 118653361) is [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccccc3)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1OC(C)=O.
What is the InChIKey of [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is GHZAGCCOPYULFU-ZDKQOFBKSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-18-25(21-11-7-8-12-21)22(15-20-9-5-4-6-10-20)16-36-17-23(29(34)37-18)31-28(33)26-27(38-19(2)32)24(35-3)13-14-30-26/h4-6,9-10,13-14,18,21-23,25H,7-8,11-12,15-17H2,1-3H3,(H,31,33)/t18-,22-,23-,25+/m0/s1.
What are the key properties of [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 524.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 118653361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).