(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide

C31H46N4O8 — CID 154974063

About (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide

(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide (PubChem CID 154974063) has the molecular formula C31H46N4O8 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide
• PubChem CID: 154974063
• Molecular Formula: C31H46N4O8
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.33
• IUPAC Name: (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide
• SMILES: COc1ccc(CC[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@H]2CO2)cc1OC
• InChI: InChI=1S/C31H46N4O8/c1-20(32-28(36)18-35-12-14-42-15-13-35)30(38)33-23(10-8-22-9-11-25(40-2)26(17-22)41-3)31(39)34-24(29(37)27-19-43-27)16-21-6-4-5-7-21/h9,11,17,20-21,23-24,27H,4-8,10,12-16,18-19H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t20-,23-,24-,27+/m0/s1
• InChIKey: RHEQIIFDOWZPEN-VETGKBFTSA-N
• XLogP: 0.99
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide (CID 154974063) is (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide is COc1ccc(CC[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@H]2CO2)cc1OC.

What is the InChIKey of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide?

The InChIKey is RHEQIIFDOWZPEN-VETGKBFTSA-N. The full InChI is InChI=1S/C31H46N4O8/c1-20(32-28(36)18-35-12-14-42-15-13-35)30(38)33-23(10-8-22-9-11-25(40-2)26(17-22)41-3)31(39)34-24(29(37)27-19-43-27)16-21-6-4-5-7-21/h9,11,17,20-21,23-24,27H,4-8,10,12-16,18-19H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t20-,23-,24-,27+/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide?

(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide has a molecular weight of 602.73 g/mol, XLogP of 0.99, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide is sourced from PubChem (CID 154974063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).