N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide

C31H44N4O7 — CID 144719605

About N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide

N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide (PubChem CID 144719605) has the molecular formula C31H44N4O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide
• PubChem CID: 144719605
• Molecular Formula: C31H44N4O7
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(C2CC2(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1O
• InChI: InChI=1S/C31H44N4O7/c1-19-8-9-22(15-25(19)36)23-16-31(23,34-28(39)20(2)32-26(37)17-35-10-12-41-13-11-35)29(40)33-24(14-21-6-4-5-7-21)27(38)30(3)18-42-30/h8-9,15,20-21,23-24,36H,4-7,10-14,16-18H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t20-,23?,24-,30+,31?/m0/s1
• InChIKey: RXVFPHIYCLVODJ-OQCUWXITSA-N
• XLogP: 1.30
• TPSA: 149.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide (CID 144719605) is N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide is Cc1ccc(C2CC2(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1O.

What is the InChIKey of N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide?

The InChIKey is RXVFPHIYCLVODJ-OQCUWXITSA-N. The full InChI is InChI=1S/C31H44N4O7/c1-19-8-9-22(15-25(19)36)23-16-31(23,34-28(39)20(2)32-26(37)17-35-10-12-41-13-11-35)29(40)33-24(14-21-6-4-5-7-21)27(38)30(3)18-42-30/h8-9,15,20-21,23-24,36H,4-7,10-14,16-18H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t20-,23?,24-,30+,31?/m0/s1.

What are the key properties of N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide?

N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide has a molecular weight of 584.71 g/mol, XLogP of 1.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 144719605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).