(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C38H64N6O8 — CID 58606374

About (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 58606374) has the molecular formula C38H64N6O8 and a molecular weight of 732.96 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• PubChem CID: 58606374
• Molecular Formula: C38H64N6O8
• Molecular Weight: 732.96 g/mol
• Exact Mass: 732.48
• IUPAC Name: (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• SMILES: CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)CC1CCCC1)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C38H64N6O8/c1-6-8-19-28(34(39)48)41-31(46)22-40-36(50)33(47)27(14-7-2)42-35(49)29-21-26(52-38(3,4)5)23-44(29)37(51)32(25-17-10-9-11-18-25)43-30(45)20-24-15-12-13-16-24/h24-29,32H,6-23H2,1-5H3,(H2,39,48)(H,40,50)(H,41,46)(H,42,49)(H,43,45)/t26-,27?,28?,29+,32?/m1/s1
• InChIKey: IHENJCAHHZFBLT-SXRWCTENSA-N
• XLogP: 2.55
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.96
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 58606374) is (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)CC1CCCC1)C1CCCCC1)C(N)=O.

What is the InChIKey of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The InChIKey is IHENJCAHHZFBLT-SXRWCTENSA-N. The full InChI is InChI=1S/C38H64N6O8/c1-6-8-19-28(34(39)48)41-31(46)22-40-36(50)33(47)27(14-7-2)42-35(49)29-21-26(52-38(3,4)5)23-44(29)37(51)32(25-17-10-9-11-18-25)43-30(45)20-24-15-12-13-16-24/h24-29,32H,6-23H2,1-5H3,(H2,39,48)(H,40,50)(H,41,46)(H,42,49)(H,43,45)/t26-,27?,28?,29+,32?/m1/s1.

What are the key properties of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 732.96 g/mol, XLogP of 2.55, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2-cyclopentylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58606374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).