N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C40H56FN5O7 — CID 143137921

About N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 143137921) has the molecular formula C40H56FN5O7 and a molecular weight of 737.91 g/mol. Its IUPAC name is N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 143137921
• Molecular Formula: C40H56FN5O7
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.42
• IUPAC Name: N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C40H56FN5O7/c1-26(2)21-32(36(48)40(5)25-53-40)43-39(51)34(23-29-11-14-30(41)15-12-29)45-38(50)33(22-27(3)4)44-37(49)31(16-13-28-9-7-6-8-10-28)42-35(47)24-46-17-19-52-20-18-46/h6-12,14-15,26-27,31-34H,13,16-25H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t31-,32?,33?,34-,40+/m0/s1
• InChIKey: ZTMYQRJPHNNOHV-MAJIOMLTSA-N
• XLogP: 2.72
• TPSA: 158.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	2.72
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 N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 143137921) is N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is ZTMYQRJPHNNOHV-MAJIOMLTSA-N. The full InChI is InChI=1S/C40H56FN5O7/c1-26(2)21-32(36(48)40(5)25-53-40)43-39(51)34(23-29-11-14-30(41)15-12-29)45-38(50)33(22-27(3)4)44-37(49)31(16-13-28-9-7-6-8-10-28)42-35(47)24-46-17-19-52-20-18-46/h6-12,14-15,26-27,31-34H,13,16-25H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t31-,32?,33?,34-,40+/m0/s1.

What are the key properties of N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 737.91 g/mol, XLogP of 2.72, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-fluorophenyl)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 143137921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).