(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide

C32H43N5O6 — CID 143102037

IUPAC(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C1CCCCC1)C1Cc2ccccc2C1)C(=O)C(N)=O
InChIInChI=1S/C32H43N5O6/c1-18(27(38)29(33)40)34-30(41)24-12-7-15-37(24)31(42)26(23-16-21-10-5-6-11-22(21)17-23)36-32(43)35-25(28(39)20-13-14-20)19-8-3-2-4-9-19/h5-6,10-11,18-20,23-26H,2-4,7-9,12-17H2,1H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t18?,24-,25?,26?/m0/s1
InChIKeyHOZMKTRXKMZKQJ-VPXAWSKRSA-N
MW593.73 g/mol
LogP1.55
Rot. Bonds11

About (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 143102037) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID143102037
Molecular FormulaC32H43N5O6
Molecular Weight593.73 g/mol
Exact Mass593.32
IUPAC Name(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C1CCCCC1)C1Cc2ccccc2C1)C(=O)C(N)=O
InChIInChI=1S/C32H43N5O6/c1-18(27(38)29(33)40)34-30(41)24-12-7-15-37(24)31(42)26(23-16-21-10-5-6-11-22(21)17-23)36-32(43)35-25(28(39)20-13-14-20)19-8-3-2-4-9-19/h5-6,10-11,18-20,23-26H,2-4,7-9,12-17H2,1H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t18?,24-,25?,26?/m0/s1
InChIKeyHOZMKTRXKMZKQJ-VPXAWSKRSA-N
XLogP1.55
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)-3-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]urea
CID 143360196
(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
CID 143102142
tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane
CID 143101691
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 155215063
(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
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 70858926
3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide
CID 143353459
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane;2-methylpropane
CID 143357012
(2S)-N-[(1R,2R)-2-(cyclobutylmethyl)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 174318697
(4-methoxyphenyl)methyl 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate;2-methylpropane
CID 143314644
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 143102037) is (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide is CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C1CCCCC1)C1Cc2ccccc2C1)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is HOZMKTRXKMZKQJ-VPXAWSKRSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-18(27(38)29(33)40)34-30(41)24-12-7-15-37(24)31(42)26(23-16-21-10-5-6-11-22(21)17-23)36-32(43)35-25(28(39)20-13-14-20)19-8-3-2-4-9-19/h5-6,10-11,18-20,23-26H,2-4,7-9,12-17H2,1H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t18?,24-,25?,26?/m0/s1.
What are the key properties of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 1.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143102037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).