(2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C41H57N5O7 — CID 146436762

About (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

(2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 146436762) has the molecular formula C41H57N5O7 and a molecular weight of 731.93 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 146436762
• Molecular Formula: C41H57N5O7
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.43
• IUPAC Name: (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[C@@]1(C)CO1)C1CC1(C)C
• InChI: InChI=1S/C41H57N5O7/c1-27(2)22-32(43-37(49)31(17-16-28-12-8-6-9-13-28)42-34(47)25-46-18-20-52-21-19-46)38(50)44-33(23-29-14-10-7-11-15-29)39(51)45-35(30-24-40(30,3)4)36(48)41(5)26-53-41/h6-15,27,30-33,35H,16-26H2,1-5H3,(H,42,47)(H,43,49)(H,44,50)(H,45,51)/t30?,31-,32-,33-,35-,41+/m0/s1
• InChIKey: MEWZVENWBCQVFQ-PAKDOFEHSA-N
• XLogP: 2.58
• TPSA: 158.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 146436762) is (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[C@@]1(C)CO1)C1CC1(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is MEWZVENWBCQVFQ-PAKDOFEHSA-N. The full InChI is InChI=1S/C41H57N5O7/c1-27(2)22-32(43-37(49)31(17-16-28-12-8-6-9-13-28)42-34(47)25-46-18-20-52-21-19-46)38(50)44-33(23-29-14-10-7-11-15-29)39(51)45-35(30-24-40(30,3)4)36(48)41(5)26-53-41/h6-15,27,30-33,35H,16-26H2,1-5H3,(H,42,47)(H,43,49)(H,44,50)(H,45,51)/t30?,31-,32-,33-,35-,41+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

(2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 731.93 g/mol, XLogP of 2.58, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(1S)-1-(2,2-dimethylcyclopropyl)-2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 146436762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).