(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

C34H58N6O7S — CID 145490388

IUPAC(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
SMILESCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N[C@@H](C)C2CC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C34H58N6O7S/c1-6-7-12-25(27(41)30(43)35-24-16-17-24)36-29(42)26-13-11-20-40(26)31(44)28(33(3,4)5)37-32(45)38-34(18-9-8-10-19-34)21-48(46,47)39-22(2)23-14-15-23/h22-26,28,39H,6-21H2,1-5H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,25?,26-,28+/m0/s1
InChIKeyDBAUYTBQRJRTMO-YDWOQFMOSA-N
MW694.94 g/mol
LogP2.63
Rot. Bonds16

About (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

(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 (PubChem CID 145490388) has the molecular formula C34H58N6O7S and a molecular weight of 694.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145490388
Molecular FormulaC34H58N6O7S
Molecular Weight694.94 g/mol
Exact Mass694.41
IUPAC Name(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
SMILESCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N[C@@H](C)C2CC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C34H58N6O7S/c1-6-7-12-25(27(41)30(43)35-24-16-17-24)36-29(42)26-13-11-20-40(26)31(44)28(33(3,4)5)37-32(45)38-34(18-9-8-10-19-34)21-48(46,47)39-22(2)23-14-15-23/h22-26,28,39H,6-21H2,1-5H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,25?,26-,28+/m0/s1
InChIKeyDBAUYTBQRJRTMO-YDWOQFMOSA-N
XLogP2.63
TPSA182.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.94
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(sulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 71057614
(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
(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
(2S)-1-[(2S)-2-[[1-(tert-butylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 145490379
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-[(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)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-[(1R)-1-methylsulfonylethyl]cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 71057653
(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
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,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 142287478
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N[C@@H](C)C2CC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (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?
The InChIKey is DBAUYTBQRJRTMO-YDWOQFMOSA-N. The full InChI is InChI=1S/C34H58N6O7S/c1-6-7-12-25(27(41)30(43)35-24-16-17-24)36-29(42)26-13-11-20-40(26)31(44)28(33(3,4)5)37-32(45)38-34(18-9-8-10-19-34)21-48(46,47)39-22(2)23-14-15-23/h22-26,28,39H,6-21H2,1-5H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,25?,26-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 694.94 g/mol, XLogP of 2.63, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145490388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).