ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate

C30H34ClN3O6 — CID 58767966

About ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate

ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate (PubChem CID 58767966) has the molecular formula C30H34ClN3O6 and a molecular weight of 568.07 g/mol. Its IUPAC name is ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate
• PubChem CID: 58767966
• Molecular Formula: C30H34ClN3O6
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.21
• IUPAC Name: ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1cccc(OC(C)C)c1
• InChI: InChI=1S/C30H34ClN3O6/c1-4-39-26(35)16-24(19-10-7-11-21(15-19)40-18(2)3)32-30(38)33-27-28(36)22-12-8-14-25(22)34(29(27)37)17-20-9-5-6-13-23(20)31/h5-7,9-11,13,15,18,24,36H,4,8,12,14,16-17H2,1-3H3,(H2,32,33,38)/t24-/m0/s1
• InChIKey: AMHFPLBZVQORLT-DEOSSOPVSA-N
• XLogP: 5.35
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate?

The IUPAC name of ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate (CID 58767966) is ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate.

What is the SMILES notation for ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate?

The canonical SMILES for ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1cccc(OC(C)C)c1.

What is the InChIKey of ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate?

The InChIKey is AMHFPLBZVQORLT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34ClN3O6/c1-4-39-26(35)16-24(19-10-7-11-21(15-19)40-18(2)3)32-30(38)33-27-28(36)22-12-8-14-25(22)34(29(27)37)17-20-9-5-6-13-23(20)31/h5-7,9-11,13,15,18,24,36H,4,8,12,14,16-17H2,1-3H3,(H2,32,33,38)/t24-/m0/s1.

What are the key properties of ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate?

ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate has a molecular weight of 568.07 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 58767966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).