(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide

About (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide (PubChem CID 143102142) has the molecular formula C32H48N6O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
PubChem CID	143102142
Molecular Formula	C32H48N6O6
Molecular Weight	612.77 g/mol
Exact Mass	612.36
IUPAC Name	(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
SMILES	CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)N(C)Cc1ccccc1)C(C)(C)C)C1CCCCC1)C(=O)C(N)=O
InChI	InChI=1S/C32H48N6O6/c1-20(25(39)27(33)40)34-28(41)23-17-12-18-38(23)29(42)24(22-15-10-7-11-16-22)35-31(44)36-26(32(2,3)4)30(43)37(5)19-21-13-8-6-9-14-21/h6,8-9,13-14,20,22-24,26H,7,10-12,15-19H2,1-5H3,(H2,33,40)(H,34,41)(H2,35,36,44)/t20?,23-,24?,26?/m0/s1
InChIKey	ICNLWSSYDZESMY-CDKUNUKQSA-N
XLogP	1.86
TPSA	171.01 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide (CID 143102142) is (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide is CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)N(C)Cc1ccccc1)C(C)(C)C)C1CCCCC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide?

The InChIKey is ICNLWSSYDZESMY-CDKUNUKQSA-N. The full InChI is InChI=1S/C32H48N6O6/c1-20(25(39)27(33)40)34-28(41)23-17-12-18-38(23)29(42)24(22-15-10-7-11-16-22)35-31(44)36-26(32(2,3)4)30(43)37(5)19-21-13-8-6-9-14-21/h6,8-9,13-14,20,22-24,26H,7,10-12,15-19H2,1-5H3,(H2,33,40)(H,34,41)(H2,35,36,44)/t20?,23-,24?,26?/m0/s1.

What are the key properties of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 612.77 g/mol, XLogP of 1.86, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143102142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).