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

C33H54N5O7S- — CID 163503228

IUPAC1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
SMILESCCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(C)S(=O)[O-])CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C33H55N5O7S/c1-4-5-13-24(26(39)29(41)34-23-15-16-23)35-28(40)25-14-12-21-38(25)30(42)27(32(3)17-8-6-9-18-32)36-31(43)37-33(22(2)46(44)45)19-10-7-11-20-33/h22-25,27H,4-21H2,1-3H3,(H,34,41)(H,35,40)(H,44,45)(H2,36,37,43)/p-1
InChIKeyAZFBTRRHSRSLDS-UHFFFAOYSA-M
MW664.89 g/mol
LogP3.11
Rot. Bonds14

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

1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate (PubChem CID 163503228) has the molecular formula C33H54N5O7S- and a molecular weight of 664.89 g/mol. Its IUPAC name is 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-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-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
PubChem CID163503228
Molecular FormulaC33H54N5O7S-
Molecular Weight664.89 g/mol
Exact Mass664.37
IUPAC Name1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
SMILESCCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(C)S(=O)[O-])CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C33H55N5O7S/c1-4-5-13-24(26(39)29(41)34-23-15-16-23)35-28(40)25-14-12-21-38(25)30(42)27(32(3)17-8-6-9-18-32)36-31(43)37-33(22(2)46(44)45)19-10-7-11-20-33/h22-25,27H,4-21H2,1-3H3,(H,34,41)(H,35,40)(H,44,45)(H2,36,37,43)/p-1
InChIKeyAZFBTRRHSRSLDS-UHFFFAOYSA-M
XLogP3.11
TPSA176.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.89
LogP ≤ 53.11
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'}

Analyze 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate with MolForge

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Related Compounds

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
(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
(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
(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,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58815176
(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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 143358044
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
2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid
CID 143315280
(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
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 145490279

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-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-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate (CID 163503228) is 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-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-dioxoheptan-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-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate is CCCCC(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-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate?
The InChIKey is AZFBTRRHSRSLDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H55N5O7S/c1-4-5-13-24(26(39)29(41)34-23-15-16-23)35-28(40)25-14-12-21-38(25)30(42)27(32(3)17-8-6-9-18-32)36-31(43)37-33(22(2)46(44)45)19-10-7-11-20-33/h22-25,27H,4-21H2,1-3H3,(H,34,41)(H,35,40)(H,44,45)(H2,36,37,43)/p-1.
What are the key properties of 1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate?
1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate has a molecular weight of 664.89 g/mol, XLogP of 3.11, 14 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-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate is sourced from PubChem (CID 163503228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).