ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate

C29H43NO7 — CID 58633529

About ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate

ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate (PubChem CID 58633529) has the molecular formula C29H43NO7 and a molecular weight of 517.66 g/mol. Its IUPAC name is ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
• PubChem CID: 58633529
• Molecular Formula: C29H43NO7
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.30
• IUPAC Name: ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
• SMILES: C=CCOC(=O)C[C@@H](COCc1cccc(OC)c1)NC(=O)C1(C[C@@H](CCC)C(=O)OCC)CCCC1
• InChI: InChI=1S/C29H43NO7/c1-5-11-23(27(32)36-7-3)19-29(14-8-9-15-29)28(33)30-24(18-26(31)37-16-6-2)21-35-20-22-12-10-13-25(17-22)34-4/h6,10,12-13,17,23-24H,2,5,7-9,11,14-16,18-21H2,1,3-4H3,(H,30,33)/t23-,24+/m1/s1
• InChIKey: SKDCVIAEOGNOJO-RPWUZVMVSA-N
• XLogP: 4.75
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?

The IUPAC name of ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate (CID 58633529) is ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate.

What is the SMILES notation for ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?

The canonical SMILES for ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate is C=CCOC(=O)C[C@@H](COCc1cccc(OC)c1)NC(=O)C1(C[C@@H](CCC)C(=O)OCC)CCCC1.

What is the InChIKey of ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?

The InChIKey is SKDCVIAEOGNOJO-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H43NO7/c1-5-11-23(27(32)36-7-3)19-29(14-8-9-15-29)28(33)30-24(18-26(31)37-16-6-2)21-35-20-22-12-10-13-25(17-22)34-4/h6,10,12-13,17,23-24H,2,5,7-9,11,14-16,18-21H2,1,3-4H3,(H,30,33)/t23-,24+/m1/s1.

What are the key properties of ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?

ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate has a molecular weight of 517.66 g/mol, XLogP of 4.75, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate is sourced from PubChem (CID 58633529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).