5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide

C28H36ClF2N5O5 — CID 171640157

IUPAC5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide
SMILESC[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)N(C)CC2CCC(F)(F)CC2)C(=O)C(=O)NC2CC2)C(=O)N1
InChIInChI=1S/C28H36ClF2N5O5/c1-15-11-17(24(38)32-15)12-22(23(37)26(40)33-19-4-5-19)34-25(39)20-13-18(29)3-6-21(20)35-27(41)36(2)14-16-7-9-28(30,31)10-8-16/h3,6,13,15-17,19,22H,4-5,7-12,14H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)/t15-,17+,22+/m1/s1
InChIKeyAJMSDCLTLHOAJT-ZWWNWMABSA-N
MW596.08 g/mol
LogP3.49
Rot. Bonds10

About 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide

5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide (PubChem CID 171640157) has the molecular formula C28H36ClF2N5O5 and a molecular weight of 596.08 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide
PubChem CID171640157
Molecular FormulaC28H36ClF2N5O5
Molecular Weight596.08 g/mol
Exact Mass595.24
IUPAC Name5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide
SMILESC[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)N(C)CC2CCC(F)(F)CC2)C(=O)C(=O)NC2CC2)C(=O)N1
InChIInChI=1S/C28H36ClF2N5O5/c1-15-11-17(24(38)32-15)12-22(23(37)26(40)33-19-4-5-19)34-25(39)20-13-18(29)3-6-21(20)35-27(41)36(2)14-16-7-9-28(30,31)10-8-16/h3,6,13,15-17,19,22H,4-5,7-12,14H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)/t15-,17+,22+/m1/s1
InChIKeyAJMSDCLTLHOAJT-ZWWNWMABSA-N
XLogP3.49
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.08
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide (CID 171640157) is 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide is C[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)N(C)CC2CCC(F)(F)CC2)C(=O)C(=O)NC2CC2)C(=O)N1.
What is the InChIKey of 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide?
The InChIKey is AJMSDCLTLHOAJT-ZWWNWMABSA-N. The full InChI is InChI=1S/C28H36ClF2N5O5/c1-15-11-17(24(38)32-15)12-22(23(37)26(40)33-19-4-5-19)34-25(39)20-13-18(29)3-6-21(20)35-27(41)36(2)14-16-7-9-28(30,31)10-8-16/h3,6,13,15-17,19,22H,4-5,7-12,14H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)/t15-,17+,22+/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide?
5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide has a molecular weight of 596.08 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(4,4-difluorocyclohexyl)methyl-methylcarbamoyl]amino]benzamide is sourced from PubChem (CID 171640157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).