1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate

C32H52N5O7S- — CID 163775164

IUPAC1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(C)S(=O)[O-])CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C32H53N5O7S/c1-4-12-23(25(38)28(40)33-22-14-15-22)34-27(39)24-13-11-20-37(24)29(41)26(31(3)16-7-5-8-17-31)35-30(42)36-32(21(2)45(43)44)18-9-6-10-19-32/h21-24,26H,4-20H2,1-3H3,(H,33,40)(H,34,39)(H,43,44)(H2,35,36,42)/p-1
InChIKeyDLZCFCLPJBPXOP-UHFFFAOYSA-M
MW650.86 g/mol
LogP2.72
Rot. Bonds13

About 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate

1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate (PubChem CID 163775164) has the molecular formula C32H52N5O7S- and a molecular weight of 650.86 g/mol. Its IUPAC name is 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate.

Molecular Properties

Compound Name1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
PubChem CID163775164
Molecular FormulaC32H52N5O7S-
Molecular Weight650.86 g/mol
Exact Mass650.36
IUPAC Name1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(C)S(=O)[O-])CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C32H53N5O7S/c1-4-12-23(25(38)28(40)33-22-14-15-22)34-27(39)24-13-11-20-37(24)29(41)26(31(3)16-7-5-8-17-31)35-30(42)36-32(21(2)45(43)44)18-9-6-10-19-32/h21-24,26H,4-20H2,1-3H3,(H,33,40)(H,34,39)(H,43,44)(H2,35,36,42)/p-1
InChIKeyDLZCFCLPJBPXOP-UHFFFAOYSA-M
XLogP2.72
TPSA176.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.86
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
CID 163503228
(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
[1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate
CID 145490341
(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
N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143105476
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25165243
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672417
(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-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 145490279
(2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide
CID 143352361
(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
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672528

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate?
The IUPAC name of 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate (CID 163775164) is 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate.
What is the SMILES notation for 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate?
The canonical SMILES for 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate is CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(C)S(=O)[O-])CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate?
The InChIKey is DLZCFCLPJBPXOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H53N5O7S/c1-4-12-23(25(38)28(40)33-22-14-15-22)34-27(39)24-13-11-20-37(24)29(41)26(31(3)16-7-5-8-17-31)35-30(42)36-32(21(2)45(43)44)18-9-6-10-19-32/h21-24,26H,4-20H2,1-3H3,(H,33,40)(H,34,39)(H,43,44)(H2,35,36,42)/p-1.
What are the key properties of 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate?
1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate has a molecular weight of 650.86 g/mol, XLogP of 2.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate is sourced from PubChem (CID 163775164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).