1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide

C41H58N4O6 — CID 140785974

About 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide

1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide (PubChem CID 140785974) has the molecular formula C41H58N4O6 and a molecular weight of 702.94 g/mol. Its IUPAC name is 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 140785974
• Molecular Formula: C41H58N4O6
• Molecular Weight: 702.94 g/mol
• Exact Mass: 702.44
• IUPAC Name: 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)C1(C(N)=O)CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C41H58N4O6/c1-27(2)23-32(35(46)40(5)26-51-40)43-38(49)34(25-30-17-11-7-12-18-30)45-37(48)33(24-28(3)4)44-36(47)31(20-19-29-15-9-6-10-16-29)41(39(42)50)21-13-8-14-22-41/h6-7,9-12,15-18,27-28,31-34H,8,13-14,19-26H2,1-5H3,(H2,42,50)(H,43,49)(H,44,47)(H,45,48)/t31-,32+,33+,34+,40-/m1/s1
• InChIKey: OZYHASDZHWJSNP-YJIZGLGWSA-N
• XLogP: 4.82
• TPSA: 159.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.94
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide (CID 140785974) is 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)C1(C(N)=O)CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is OZYHASDZHWJSNP-YJIZGLGWSA-N. The full InChI is InChI=1S/C41H58N4O6/c1-27(2)23-32(35(46)40(5)26-51-40)43-38(49)34(25-30-17-11-7-12-18-30)45-37(48)33(24-28(3)4)44-36(47)31(20-19-29-15-9-6-10-16-29)41(39(42)50)21-13-8-14-22-41/h6-7,9-12,15-18,27-28,31-34H,8,13-14,19-26H2,1-5H3,(H2,42,50)(H,43,49)(H,44,47)(H,45,48)/t31-,32+,33+,34+,40-/m1/s1.

What are the key properties of 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide?

1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 702.94 g/mol, XLogP of 4.82, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140785974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).