(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

C32H44N4O6 — CID 176956052

About (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 176956052) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 176956052
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• SMILES: C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccc(C2CC2)cc1)C(=O)N[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C32H44N4O6/c1-21(33-28(37)19-36-13-15-41-16-14-36)30(39)35-27(18-23-7-9-24(10-8-23)25-11-12-25)31(40)34-26(17-22-5-3-4-6-22)29(38)32(2)20-42-32/h5,7-10,21,25-27H,3-4,6,11-20H2,1-2H3,(H,33,37)(H,34,40)(H,35,39)/t21-,26-,27-,32+/m0/s1
• InChIKey: QKYXTHVYRQTGHC-OYJHBXMHSA-N
• XLogP: 1.77
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (CID 176956052) is (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccc(C2CC2)cc1)C(=O)N[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The InChIKey is QKYXTHVYRQTGHC-OYJHBXMHSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-21(33-28(37)19-36-13-15-41-16-14-36)30(39)35-27(18-23-7-9-24(10-8-23)25-11-12-25)31(40)34-26(17-22-5-3-4-6-22)29(38)32(2)20-42-32/h5,7-10,21,25-27H,3-4,6,11-20H2,1-2H3,(H,33,37)(H,34,40)(H,35,39)/t21-,26-,27-,32+/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 580.73 g/mol, XLogP of 1.77, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 176956052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).