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

C37H64N6O8 — CID 58605423

IUPAC(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)CC(C)(C)C)C1CCCCC1)C(N)=O
InChIInChI=1S/C37H64N6O8/c1-9-11-18-26(32(38)47)40-29(45)21-39-34(49)31(46)25(15-10-2)41-33(48)27-19-24(51-37(6,7)8)22-43(27)35(50)30(23-16-13-12-14-17-23)42-28(44)20-36(3,4)5/h23-27,30H,9-22H2,1-8H3,(H2,38,47)(H,39,49)(H,40,45)(H,41,48)(H,42,44)/t24-,25?,26?,27+,30?/m1/s1
InChIKeyVZKNZARMAFJHRY-XRGSAONKSA-N
MW720.95 g/mol
LogP2.40
Rot. Bonds18

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-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 58605423) has the molecular formula C37H64N6O8 and a molecular weight of 720.95 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-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
PubChem CID58605423
Molecular FormulaC37H64N6O8
Molecular Weight720.95 g/mol
Exact Mass720.48
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-(3,3-dimethylbutanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)CC(C)(C)C)C1CCCCC1)C(N)=O
InChIInChI=1S/C37H64N6O8/c1-9-11-18-26(32(38)47)40-29(45)21-39-34(49)31(46)25(15-10-2)41-33(48)27-19-24(51-37(6,7)8)22-43(27)35(50)30(23-16-13-12-14-17-23)42-28(44)20-36(3,4)5/h23-27,30H,9-22H2,1-8H3,(H2,38,47)(H,39,49)(H,40,45)(H,41,48)(H,42,44)/t24-,25?,26?,27+,30?/m1/s1
InChIKeyVZKNZARMAFJHRY-XRGSAONKSA-N
XLogP2.40
TPSA206.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.95
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 58605423) 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-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)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)CC(C)(C)C)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-(3,3-dimethylbutanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The InChIKey is VZKNZARMAFJHRY-XRGSAONKSA-N. The full InChI is InChI=1S/C37H64N6O8/c1-9-11-18-26(32(38)47)40-29(45)21-39-34(49)31(46)25(15-10-2)41-33(48)27-19-24(51-37(6,7)8)22-43(27)35(50)30(23-16-13-12-14-17-23)42-28(44)20-36(3,4)5/h23-27,30H,9-22H2,1-8H3,(H2,38,47)(H,39,49)(H,40,45)(H,41,48)(H,42,44)/t24-,25?,26?,27+,30?/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-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 720.95 g/mol, XLogP of 2.40, 18 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-(3,3-dimethylbutanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58605423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).