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

C30H44N4O7 — CID 142535225

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

(2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 142535225) has the molecular formula C30H44N4O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 142535225
• Molecular Formula: C30H44N4O7
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.32
• IUPAC Name: (2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• SMILES: COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C30H44N4O7/c1-20(31-25(35)18-34-12-14-40-15-13-34)28(37)33-26(27(36)22-8-10-24(39-3)11-9-22)29(38)32-23(17-30(2)19-41-30)16-21-6-4-5-7-21/h6,8-11,20,23,26-27,36H,4-5,7,12-19H2,1-3H3,(H,31,35)(H,32,38)(H,33,37)/t20-,23-,26-,27+,30-/m0/s1
• InChIKey: IZZFLDVMOCCLDD-MAHVGWRZSA-N
• XLogP: 1.21
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
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,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (CID 142535225) is (2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

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

The canonical SMILES for (2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C[C@@]2(C)CO2)cc1.

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

The InChIKey is IZZFLDVMOCCLDD-MAHVGWRZSA-N. The full InChI is InChI=1S/C30H44N4O7/c1-20(31-25(35)18-34-12-14-40-15-13-34)28(37)33-26(27(36)22-8-10-24(39-3)11-9-22)29(38)32-23(17-30(2)19-41-30)16-21-6-4-5-7-21/h6,8-11,20,23,26-27,36H,4-5,7,12-19H2,1-3H3,(H,31,35)(H,32,38)(H,33,37)/t20-,23-,26-,27+,30-/m0/s1.

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

(2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 572.70 g/mol, XLogP of 1.21, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 142535225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).