(2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide

C32H46N6O4 — CID 70936840

IUPAC(2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)[C@@H](Nc2nc3ccccc3[nH]2)C2CCCCC2)[C@@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C32H46N6O4/c1-32(2,3)21-16-17-38(26(21)29(41)34-24(27(39)28(33)40)18-19-10-9-11-19)30(42)25(20-12-5-4-6-13-20)37-31-35-22-14-7-8-15-23(22)36-31/h7-8,14-15,19-21,24-26H,4-6,9-13,16-18H2,1-3H3,(H2,33,40)(H,34,41)(H2,35,36,37)/t21?,24-,25-,26-/m0/s1
InChIKeyQXJVRYDSHQAIIB-LOHAYCMXSA-N
MW578.76 g/mol
LogP3.92
Rot. Bonds10

About (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide (PubChem CID 70936840) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide
PubChem CID70936840
Molecular FormulaC32H46N6O4
Molecular Weight578.76 g/mol
Exact Mass578.36
IUPAC Name(2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)[C@@H](Nc2nc3ccccc3[nH]2)C2CCCCC2)[C@@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C32H46N6O4/c1-32(2,3)21-16-17-38(26(21)29(41)34-24(27(39)28(33)40)18-19-10-9-11-19)30(42)25(20-12-5-4-6-13-20)37-31-35-22-14-7-8-15-23(22)36-31/h7-8,14-15,19-21,24-26H,4-6,9-13,16-18H2,1-3H3,(H2,33,40)(H,34,41)(H2,35,36,37)/t21?,24-,25-,26-/m0/s1
InChIKeyQXJVRYDSHQAIIB-LOHAYCMXSA-N
XLogP3.92
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 53.92
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

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59551267
(5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59024735
propan-2-yl (2S)-2-[[(1S)-2-[(2S,3S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(dichloromethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
CID 143102500
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143315060
(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143100700
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
CID 146686296
(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58605471
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58604960
(2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 24772705
(1S,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58751088
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908628
(1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 163646728

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide (CID 70936840) is (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide is CC(C)(C)C1CCN(C(=O)[C@@H](Nc2nc3ccccc3[nH]2)C2CCCCC2)[C@@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide?
The InChIKey is QXJVRYDSHQAIIB-LOHAYCMXSA-N. The full InChI is InChI=1S/C32H46N6O4/c1-32(2,3)21-16-17-38(26(21)29(41)34-24(27(39)28(33)40)18-19-10-9-11-19)30(42)25(20-12-5-4-6-13-20)37-31-35-22-14-7-8-15-23(22)36-31/h7-8,14-15,19-21,24-26H,4-6,9-13,16-18H2,1-3H3,(H2,33,40)(H,34,41)(H2,35,36,37)/t21?,24-,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide has a molecular weight of 578.76 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70936840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).