1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide

C32H53N5O6 — CID 143354926

IUPAC1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCCC(NC(=O)C1CC(C)CN1C(=O)C(NC(=O)NC(C)C)C1CCCCC1)C(=O)C(=O)NCCC(=O)CC(C)C
InChIInChI=1S/C32H53N5O6/c1-7-8-14-25(28(39)30(41)33-16-15-24(38)17-20(2)3)35-29(40)26-18-22(6)19-37(26)31(42)27(23-12-10-9-11-13-23)36-32(43)34-21(4)5/h7,20-23,25-27H,1,8-19H2,2-6H3,(H,33,41)(H,35,40)(H2,34,36,43)
InChIKeyDHNCAEIFHYZIDL-UHFFFAOYSA-N
MW603.81 g/mol
LogP3.02
Rot. Bonds16

About 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide

1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143354926) has the molecular formula C32H53N5O6 and a molecular weight of 603.81 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide
PubChem CID143354926
Molecular FormulaC32H53N5O6
Molecular Weight603.81 g/mol
Exact Mass603.40
IUPAC Name1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCCC(NC(=O)C1CC(C)CN1C(=O)C(NC(=O)NC(C)C)C1CCCCC1)C(=O)C(=O)NCCC(=O)CC(C)C
InChIInChI=1S/C32H53N5O6/c1-7-8-14-25(28(39)30(41)33-16-15-24(38)17-20(2)3)35-29(40)26-18-22(6)19-37(26)31(42)27(23-12-10-9-11-13-23)36-32(43)34-21(4)5/h7,20-23,25-27H,1,8-19H2,2-6H3,(H,33,41)(H,35,40)(H2,34,36,43)
InChIKeyDHNCAEIFHYZIDL-UHFFFAOYSA-N
XLogP3.02
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;propane
CID 160600218
acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane
CID 142268365
tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21017671
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
CID 58263212
(1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58604981
(2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58909104
1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58705450
tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58263197
tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
CID 143357252
(1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705567
(1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21016089
(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane
CID 143356601

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide (CID 143354926) is 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide is C=CCCC(NC(=O)C1CC(C)CN1C(=O)C(NC(=O)NC(C)C)C1CCCCC1)C(=O)C(=O)NCCC(=O)CC(C)C.
What is the InChIKey of 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is DHNCAEIFHYZIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N5O6/c1-7-8-14-25(28(39)30(41)33-16-15-24(38)17-20(2)3)35-29(40)26-18-22(6)19-37(26)31(42)27(23-12-10-9-11-13-23)36-32(43)34-21(4)5/h7,20-23,25-27H,1,8-19H2,2-6H3,(H,33,41)(H,35,40)(H2,34,36,43).
What are the key properties of 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide?
1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 603.81 g/mol, XLogP of 3.02, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-4-methyl-N-[1-[(5-methyl-3-oxohexyl)amino]-1,2-dioxohept-6-en-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143354926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).