(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C36H58N6O7S — CID 163645765

IUPAC(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC#CCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)C)CCCCC1)C1CCCCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C36H58N6O7S/c1-6-7-16-28(31(43)33(45)37-26-17-18-26)38-32(44)30-27(24(2)3)19-22-42(30)34(46)29(25-14-10-8-11-15-25)39-35(47)40-36(20-12-9-13-21-36)23-50(48,49)41(4)5/h1,24-30H,7-23H2,2-5H3,(H,37,45)(H,38,44)(H2,39,40,47)/t27-,28+,29+,30+/m1/s1
InChIKeyIIBRZVBTPHHZRR-RYTSNQFKSA-N
MW718.96 g/mol
LogP2.45
Rot. Bonds15

About (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163645765) has the molecular formula C36H58N6O7S and a molecular weight of 718.96 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID163645765
Molecular FormulaC36H58N6O7S
Molecular Weight718.96 g/mol
Exact Mass718.41
IUPAC Name(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC#CCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)C)CCCCC1)C1CCCCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C36H58N6O7S/c1-6-7-16-28(31(43)33(45)37-26-17-18-26)38-32(44)30-27(24(2)3)19-22-42(30)34(46)29(25-14-10-8-11-15-25)39-35(47)40-36(20-12-9-13-21-36)23-50(48,49)41(4)5/h1,24-30H,7-23H2,2-5H3,(H,37,45)(H,38,44)(H2,39,40,47)/t27-,28+,29+,30+/m1/s1
InChIKeyIIBRZVBTPHHZRR-RYTSNQFKSA-N
XLogP2.45
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.96
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 147528081
(2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 163699404
(2S,3R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 126513066
(2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 144763998
(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 59677920
(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766537
(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59423337
(2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[(1S)-1-[cyclopropyl(methyl)sulfamoyl]ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 149499288
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 90273898
(3aR,4S,6aR)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
CID 70672289
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 158602548
(2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 147957089

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163645765) is (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C#CCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)C)CCCCC1)C1CCCCC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is IIBRZVBTPHHZRR-RYTSNQFKSA-N. The full InChI is InChI=1S/C36H58N6O7S/c1-6-7-16-28(31(43)33(45)37-26-17-18-26)38-32(44)30-27(24(2)3)19-22-42(30)34(46)29(25-14-10-8-11-15-25)39-35(47)40-36(20-12-9-13-21-36)23-50(48,49)41(4)5/h1,24-30H,7-23H2,2-5H3,(H,37,45)(H,38,44)(H2,39,40,47)/t27-,28+,29+,30+/m1/s1.
What are the key properties of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 718.96 g/mol, XLogP of 2.45, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163645765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).