(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-cyclohexylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C39H66N6O8 — CID 58605079

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-cyclohexylacetyl)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-cyclohexylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 58605079) has the molecular formula C39H66N6O8 and a molecular weight of 746.99 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-cyclohexylacetyl)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-cyclohexylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• PubChem CID: 58605079
• Molecular Formula: C39H66N6O8
• Molecular Weight: 746.99 g/mol
• Exact Mass: 746.49
• 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-cyclohexylacetyl)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)CC1CCCCC1)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C39H66N6O8/c1-6-8-20-29(35(40)49)42-32(47)23-41-37(51)34(48)28(15-7-2)43-36(50)30-22-27(53-39(3,4)5)24-45(30)38(52)33(26-18-13-10-14-19-26)44-31(46)21-25-16-11-9-12-17-25/h25-30,33H,6-24H2,1-5H3,(H2,40,49)(H,41,51)(H,42,47)(H,43,50)(H,44,46)/t27-,28?,29?,30+,33?/m1/s1
• InChIKey: QIDMWXHBSZCYAD-WSPHPKEXSA-N
• XLogP: 2.94
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.99
LogP ≤ 5	2.94
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-cyclohexylacetyl)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-cyclohexylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 58605079) 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-cyclohexylacetyl)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-cyclohexylacetyl)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-cyclohexylacetyl)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)CC1CCCCC1)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-cyclohexylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The InChIKey is QIDMWXHBSZCYAD-WSPHPKEXSA-N. The full InChI is InChI=1S/C39H66N6O8/c1-6-8-20-29(35(40)49)42-32(47)23-41-37(51)34(48)28(15-7-2)43-36(50)30-22-27(53-39(3,4)5)24-45(30)38(52)33(26-18-13-10-14-19-26)44-31(46)21-25-16-11-9-12-17-25/h25-30,33H,6-24H2,1-5H3,(H2,40,49)(H,41,51)(H,42,47)(H,43,50)(H,44,46)/t27-,28?,29?,30+,33?/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-cyclohexylacetyl)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-cyclohexylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 746.99 g/mol, XLogP of 2.94, 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-cyclohexylacetyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58605079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).