(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide

C35H53FN6O6S — CID 70323045

IUPAC(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(F)C1CCN(C(=O)[C@@H](NC(=O)NC2(CS(=O)c3ccccn3)CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C35H53FN6O6S/c1-33(2,3)28(40-32(47)41-35(16-8-6-9-17-35)21-49(48)25-14-7-10-18-38-25)31(46)42-19-15-23(34(4,5)36)26(42)30(45)39-24(27(43)29(37)44)20-22-12-11-13-22/h7,10,14,18,22-24,26,28H,6,8-9,11-13,15-17,19-21H2,1-5H3,(H2,37,44)(H,39,45)(H2,40,41,47)/t23?,24?,26-,28+,49?/m0/s1
InChIKeyHZXIAPMNUVFDTA-IYQXHALZSA-N
MW704.91 g/mol
LogP3.30
Rot. Bonds13

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 70323045) has the molecular formula C35H53FN6O6S and a molecular weight of 704.91 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide
PubChem CID70323045
Molecular FormulaC35H53FN6O6S
Molecular Weight704.91 g/mol
Exact Mass704.37
IUPAC Name(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(F)C1CCN(C(=O)[C@@H](NC(=O)NC2(CS(=O)c3ccccn3)CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C35H53FN6O6S/c1-33(2,3)28(40-32(47)41-35(16-8-6-9-17-35)21-49(48)25-14-7-10-18-38-25)31(46)42-19-15-23(34(4,5)36)26(42)30(45)39-24(27(43)29(37)44)20-22-12-11-13-22/h7,10,14,18,22-24,26,28H,6,8-9,11-13,15-17,19-21H2,1-5H3,(H2,37,44)(H,39,45)(H2,40,41,47)/t23?,24?,26-,28+,49?/m0/s1
InChIKeyHZXIAPMNUVFDTA-IYQXHALZSA-N
XLogP3.30
TPSA180.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.91
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide (CID 70323045) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide is CC(C)(F)C1CCN(C(=O)[C@@H](NC(=O)NC2(CS(=O)c3ccccn3)CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is HZXIAPMNUVFDTA-IYQXHALZSA-N. The full InChI is InChI=1S/C35H53FN6O6S/c1-33(2,3)28(40-32(47)41-35(16-8-6-9-17-35)21-49(48)25-14-7-10-18-38-25)31(46)42-19-15-23(34(4,5)36)26(42)30(45)39-24(27(43)29(37)44)20-22-12-11-13-22/h7,10,14,18,22-24,26,28H,6,8-9,11-13,15-17,19-21H2,1-5H3,(H2,37,44)(H,39,45)(H2,40,41,47)/t23?,24?,26-,28+,49?/m0/s1.
What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide?
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 704.91 g/mol, XLogP of 3.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70323045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).