(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

C38H65N5O8S — CID 126513066

IUPAC(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
SMILESCCCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C2(C)CCOCC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C38H65N5O8S/c1-8-9-13-28(30(44)33(46)39-26-14-15-26)40-32(45)29-27(25(2)3)16-21-43(29)34(47)31(36(4,5)6)41-35(48)42-38(17-11-10-12-18-38)24-52(49,50)37(7)19-22-51-23-20-37/h25-29,31H,8-24H2,1-7H3,(H,39,46)(H,40,45)(H2,41,42,48)/t27-,28+,29+,31-/m1/s1
InChIKeyNHKBAIRVOPHFMJ-HCEBPPTQSA-N
MW752.03 g/mol
LogP3.78
Rot. Bonds15

About (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

(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 (PubChem CID 126513066) has the molecular formula C38H65N5O8S and a molecular weight of 752.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126513066
Molecular FormulaC38H65N5O8S
Molecular Weight752.03 g/mol
Exact Mass751.46
IUPAC Name(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
SMILESCCCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C2(C)CCOCC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C38H65N5O8S/c1-8-9-13-28(30(44)33(46)39-26-14-15-26)40-32(45)29-27(25(2)3)16-21-43(29)34(47)31(36(4,5)6)41-35(48)42-38(17-11-10-12-18-38)24-52(49,50)37(7)19-22-51-23-20-37/h25-29,31H,8-24H2,1-7H3,(H,39,46)(H,40,45)(H2,41,42,48)/t27-,28+,29+,31-/m1/s1
InChIKeyNHKBAIRVOPHFMJ-HCEBPPTQSA-N
XLogP3.78
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.03
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide
CID 123351294
(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
(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672585
(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
3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide
CID 123448657
(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)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-[[1-[[(1S)-1-cyclopropylethyl]sulfamoylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 145490388
(2S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 71057650
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-2-[[1-[[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25166217
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766937
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25164442
(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 129308952

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C2(C)CCOCC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (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?
The InChIKey is NHKBAIRVOPHFMJ-HCEBPPTQSA-N. The full InChI is InChI=1S/C38H65N5O8S/c1-8-9-13-28(30(44)33(46)39-26-14-15-26)40-32(45)29-27(25(2)3)16-21-43(29)34(47)31(36(4,5)6)41-35(48)42-38(17-11-10-12-18-38)24-52(49,50)37(7)19-22-51-23-20-37/h25-29,31H,8-24H2,1-7H3,(H,39,46)(H,40,45)(H2,41,42,48)/t27-,28+,29+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 752.03 g/mol, XLogP of 3.78, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126513066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).