(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide

C27H39N3O7 — CID 129160324

About (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide

(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide (PubChem CID 129160324) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide
• PubChem CID: 129160324
• Molecular Formula: C27H39N3O7
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.28
• IUPAC Name: (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide
• SMILES: COCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC1CCCC1)C(=O)[C@H]1CO1
• InChI: InChI=1S/C27H39N3O7/c1-17(28-24(31)12-13-35-2)26(33)30-22(15-19-8-10-20(36-3)11-9-19)27(34)29-21(25(32)23-16-37-23)14-18-6-4-5-7-18/h8-11,17-18,21-23H,4-7,12-16H2,1-3H3,(H,28,31)(H,29,34)(H,30,33)/t17-,21-,22-,23+/m0/s1
• InChIKey: SANGLIZBJNKCCU-KEIZBESESA-N
• XLogP: 1.30
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide (CID 129160324) is (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide is COCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC1CCCC1)C(=O)[C@H]1CO1.

What is the InChIKey of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide?

The InChIKey is SANGLIZBJNKCCU-KEIZBESESA-N. The full InChI is InChI=1S/C27H39N3O7/c1-17(28-24(31)12-13-35-2)26(33)30-22(15-19-8-10-20(36-3)11-9-19)27(34)29-21(25(32)23-16-37-23)14-18-6-4-5-7-18/h8-11,17-18,21-23H,4-7,12-16H2,1-3H3,(H,28,31)(H,29,34)(H,30,33)/t17-,21-,22-,23+/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide?

(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide has a molecular weight of 517.62 g/mol, XLogP of 1.30, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide is sourced from PubChem (CID 129160324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).