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

C31H41N5O7 — CID 142800102

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

(2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide (PubChem CID 142800102) has the molecular formula C31H41N5O7 and a molecular weight of 595.70 g/mol. Its IUPAC name is (2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide
• PubChem CID: 142800102
• Molecular Formula: C31H41N5O7
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.30
• IUPAC Name: (2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](CC#N)NC(=O)CC2CNCCO2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C31H41N5O7/c1-31(19-43-31)28(38)25(15-20-5-3-4-6-20)35-30(40)26(16-21-7-9-22(41-2)10-8-21)36-29(39)24(11-12-32)34-27(37)17-23-18-33-13-14-42-23/h5,7-10,23-26,33H,3-4,6,11,13-19H2,1-2H3,(H,34,37)(H,35,40)(H,36,39)/t23?,24-,25-,26-,31+/m0/s1
• InChIKey: ZRJMQHRLRQEKDV-RDJOOWQHSA-N
• XLogP: 0.84
• TPSA: 171.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide (CID 142800102) is (2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide.

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

The canonical SMILES for (2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide is COc1ccc(C[C@H](NC(=O)[C@H](CC#N)NC(=O)CC2CNCCO2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1.

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

The InChIKey is ZRJMQHRLRQEKDV-RDJOOWQHSA-N. The full InChI is InChI=1S/C31H41N5O7/c1-31(19-43-31)28(38)25(15-20-5-3-4-6-20)35-30(40)26(16-21-7-9-22(41-2)10-8-21)36-29(39)24(11-12-32)34-27(37)17-23-18-33-13-14-42-23/h5,7-10,23-26,33H,3-4,6,11,13-19H2,1-2H3,(H,34,37)(H,35,40)(H,36,39)/t23?,24-,25-,26-,31+/m0/s1.

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

(2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide has a molecular weight of 595.70 g/mol, XLogP of 0.84, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 142800102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).