(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C41H59N5O8 — CID 155549178

About (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 155549178) has the molecular formula C41H59N5O8 and a molecular weight of 749.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 155549178
• Molecular Formula: C41H59N5O8
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.44
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: COC[C@]1(C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)CO1
• InChI: InChI=1S/C41H59N5O8/c1-28(2)22-33(37(48)41(26-52-5)27-54-41)43-40(51)35(24-31-14-10-7-11-15-31)45-39(50)34(23-29(3)4)44-38(49)32(17-16-30-12-8-6-9-13-30)42-36(47)25-46-18-20-53-21-19-46/h6-15,28-29,32-35H,16-27H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t32-,33-,34-,35-,41+/m0/s1
• InChIKey: JPVPNKOXULZRPQ-KIZTWDJQSA-N
• XLogP: 2.21
• TPSA: 167.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 155549178) is (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is COC[C@]1(C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)CO1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is JPVPNKOXULZRPQ-KIZTWDJQSA-N. The full InChI is InChI=1S/C41H59N5O8/c1-28(2)22-33(37(48)41(26-52-5)27-54-41)43-40(51)35(24-31-14-10-7-11-15-31)45-39(50)34(23-29(3)4)44-38(49)32(17-16-30-12-8-6-9-13-30)42-36(47)25-46-18-20-53-21-19-46/h6-15,28-29,32-35H,16-27H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t32-,33-,34-,35-,41+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]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 749.95 g/mol, XLogP of 2.21, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]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 155549178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).