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

C30H42N4O7 — CID 142800058

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

(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 142800058) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-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-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 142800058
• Molecular Formula: C30H42N4O7
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.31
• IUPAC Name: (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide
• SMILES: Cc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CC2CNCCO2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1O
• InChI: InChI=1S/C30H42N4O7/c1-18-8-9-21(14-25(18)35)13-24(34-28(38)19(2)32-26(36)15-22-16-31-10-11-40-22)29(39)33-23(12-20-6-4-5-7-20)27(37)30(3)17-41-30/h6,8-9,14,19,22-24,31,35H,4-5,7,10-13,15-17H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t19-,22?,23-,24-,30+/m0/s1
• InChIKey: SOJSWDHUXIQLIB-NKPNUYHVSA-N
• XLogP: 0.95
• TPSA: 158.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-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-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide (CID 142800058) is (2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-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-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-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-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide is Cc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CC2CNCCO2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1O.

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

The InChIKey is SOJSWDHUXIQLIB-NKPNUYHVSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-18-8-9-21(14-25(18)35)13-24(34-28(38)19(2)32-26(36)15-22-16-31-10-11-40-22)29(39)33-23(12-20-6-4-5-7-20)27(37)30(3)17-41-30/h6,8-9,14,19,22-24,31,35H,4-5,7,10-13,15-17H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t19-,22?,23-,24-,30+/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-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide?

(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 570.69 g/mol, XLogP of 0.95, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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-(3-hydroxy-4-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 142800058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).