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

C31H42F2N4O9 — CID 176956133

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

(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide (PubChem CID 176956133) has the molecular formula C31H42F2N4O9 and a molecular weight of 652.69 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide
• PubChem CID: 176956133
• Molecular Formula: C31H42F2N4O9
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.29
• IUPAC Name: (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](COC(F)F)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C31H42F2N4O9/c1-31(18-46-31)27(40)22(15-19-5-3-4-6-19)35-29(42)25(26(39)20-7-9-21(43-2)10-8-20)36-28(41)23(17-45-30(32)33)34-24(38)16-37-11-13-44-14-12-37/h5,7-10,22-23,25-26,30,39H,3-4,6,11-18H2,1-2H3,(H,34,38)(H,35,42)(H,36,41)/t22-,23-,25-,26+,31+/m0/s1
• InChIKey: HHQLLOCOMOPWKL-YXUCATLGSA-N
• XLogP: 0.61
• TPSA: 168.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide (CID 176956133) is (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide.

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

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

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

The InChIKey is HHQLLOCOMOPWKL-YXUCATLGSA-N. The full InChI is InChI=1S/C31H42F2N4O9/c1-31(18-46-31)27(40)22(15-19-5-3-4-6-19)35-29(42)25(26(39)20-7-9-21(43-2)10-8-20)36-28(41)23(17-45-30(32)33)34-24(38)16-37-11-13-44-14-12-37/h5,7-10,22-23,25-26,30,39H,3-4,6,11-18H2,1-2H3,(H,34,38)(H,35,42)(H,36,41)/t22-,23-,25-,26+,31+/m0/s1.

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

(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide has a molecular weight of 652.69 g/mol, XLogP of 0.61, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 176956133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).