(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

C32H54N6O8S — CID 71057650

IUPAC(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
SMILESCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N2CCOCC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C32H54N6O8S/c1-5-10-23(25(39)28(41)33-22-12-13-22)34-27(40)24-11-9-16-38(24)29(42)26(31(2,3)4)35-30(43)36-32(14-7-6-8-15-32)21-47(44,45)37-17-19-46-20-18-37/h22-24,26H,5-21H2,1-4H3,(H,33,41)(H,34,40)(H2,35,36,43)/t23-,24-,26+/m0/s1
InChIKeyIQAHGZIODFWUBB-KYPHJKQUSA-N
MW682.89 g/mol
LogP1.19
Rot. Bonds13

About (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

(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 (PubChem CID 71057650) has the molecular formula C32H54N6O8S and a molecular weight of 682.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71057650
Molecular FormulaC32H54N6O8S
Molecular Weight682.89 g/mol
Exact Mass682.37
IUPAC Name(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
SMILESCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N2CCOCC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C32H54N6O8S/c1-5-10-23(25(39)28(41)33-22-12-13-22)34-27(40)24-11-9-16-38(24)29(42)26(31(2,3)4)35-30(43)36-32(14-7-6-8-15-32)21-47(44,45)37-17-19-46-20-18-37/h22-24,26H,5-21H2,1-4H3,(H,33,41)(H,34,40)(H2,35,36,43)/t23-,24-,26+/m0/s1
InChIKeyIQAHGZIODFWUBB-KYPHJKQUSA-N
XLogP1.19
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.89
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[(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,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
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
(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(pyrrolidin-1-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25166214
(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
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
CID 71057813
(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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N2CCOCC2)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (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?
The InChIKey is IQAHGZIODFWUBB-KYPHJKQUSA-N. The full InChI is InChI=1S/C32H54N6O8S/c1-5-10-23(25(39)28(41)33-22-12-13-22)34-27(40)24-11-9-16-38(24)29(42)26(31(2,3)4)35-30(43)36-32(14-7-6-8-15-32)21-47(44,45)37-17-19-46-20-18-37/h22-24,26H,5-21H2,1-4H3,(H,33,41)(H,34,40)(H2,35,36,43)/t23-,24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 682.89 g/mol, XLogP of 1.19, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71057650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).