(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide

C35H53N5O5S — CID 143359325

IUPAC(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@H](CC2CCCCC2)NC(=O)NC2(Cc3ccsc3)CCCCC2)C1
InChIInChI=1S/C35H53N5O5S/c1-2-23-19-29(32(43)37-27(17-25-11-12-25)30(41)31(36)42)40(21-23)33(44)28(18-24-9-5-3-6-10-24)38-34(45)39-35(14-7-4-8-15-35)20-26-13-16-46-22-26/h13,16,22-25,27-29H,2-12,14-15,17-21H2,1H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t23-,27?,28+,29+/m1/s1
InChIKeyASNLPHSSGDPZCF-VATDQMRRSA-N
MW655.91 g/mol
LogP4.60
Rot. Bonds14

About (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide

(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide (PubChem CID 143359325) has the molecular formula C35H53N5O5S and a molecular weight of 655.91 g/mol. Its IUPAC name is (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide
PubChem CID143359325
Molecular FormulaC35H53N5O5S
Molecular Weight655.91 g/mol
Exact Mass655.38
IUPAC Name(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@H](CC2CCCCC2)NC(=O)NC2(Cc3ccsc3)CCCCC2)C1
InChIInChI=1S/C35H53N5O5S/c1-2-23-19-29(32(43)37-27(17-25-11-12-25)30(41)31(36)42)40(21-23)33(44)28(18-24-9-5-3-6-10-24)38-34(45)39-35(14-7-4-8-15-35)20-26-13-16-46-22-26/h13,16,22-25,27-29H,2-12,14-15,17-21H2,1H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t23-,27?,28+,29+/m1/s1
InChIKeyASNLPHSSGDPZCF-VATDQMRRSA-N
XLogP4.60
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.91
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-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

Related Compounds

(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-ethylpyrrolidine-2-carboxamide;propane
CID 143358322
(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 143355241
(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143353542
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-cyclohexyl-2-[[1-[(4-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropan-2-ol
CID 143101571
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane
CID 143354145
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58846082
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143355238
(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide
CID 143101649
(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide
CID 143359225
(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 58814967
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 11563849
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58846250

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide (CID 143359325) is (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide is CC[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@H](CC2CCCCC2)NC(=O)NC2(Cc3ccsc3)CCCCC2)C1.
What is the InChIKey of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide?
The InChIKey is ASNLPHSSGDPZCF-VATDQMRRSA-N. The full InChI is InChI=1S/C35H53N5O5S/c1-2-23-19-29(32(43)37-27(17-25-11-12-25)30(41)31(36)42)40(21-23)33(44)28(18-24-9-5-3-6-10-24)38-34(45)39-35(14-7-4-8-15-35)20-26-13-16-46-22-26/h13,16,22-25,27-29H,2-12,14-15,17-21H2,1H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t23-,27?,28+,29+/m1/s1.
What are the key properties of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide?
(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide has a molecular weight of 655.91 g/mol, XLogP of 4.60, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3-cyclohexyl-2-[[1-(thiophen-3-ylmethyl)cyclohexyl]carbamoylamino]propanoyl]-4-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143359325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).