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

C23H25ClF2N4O5 — CID 171640144

IUPAC5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide
SMILESC[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)[C@H]2CC2(F)F)C(=O)C(=O)NC2CC2)C(=O)N1
InChIInChI=1S/C23H25ClF2N4O5/c1-10-6-11(19(32)27-10)7-17(18(31)22(35)28-13-3-4-13)30-20(33)14-8-12(24)2-5-16(14)29-21(34)15-9-23(15,25)26/h2,5,8,10-11,13,15,17H,3-4,6-7,9H2,1H3,(H,27,32)(H,28,35)(H,29,34)(H,30,33)/t10-,11+,15-,17+/m1/s1
InChIKeyDOKMFEYLIFLAAG-ROIUPPMCSA-N
MW510.93 g/mol
LogP1.79
Rot. Bonds9

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

5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide (PubChem CID 171640144) has the molecular formula C23H25ClF2N4O5 and a molecular weight of 510.93 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-[[(1R)-2,2-difluorocyclopropanecarbonyl]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-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide
PubChem CID171640144
Molecular FormulaC23H25ClF2N4O5
Molecular Weight510.93 g/mol
Exact Mass510.15
IUPAC Name5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide
SMILESC[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)[C@H]2CC2(F)F)C(=O)C(=O)NC2CC2)C(=O)N1
InChIInChI=1S/C23H25ClF2N4O5/c1-10-6-11(19(32)27-10)7-17(18(31)22(35)28-13-3-4-13)30-20(33)14-8-12(24)2-5-16(14)29-21(34)15-9-23(15,25)26/h2,5,8,10-11,13,15,17H,3-4,6-7,9H2,1H3,(H,27,32)(H,28,35)(H,29,34)(H,30,33)/t10-,11+,15-,17+/m1/s1
InChIKeyDOKMFEYLIFLAAG-ROIUPPMCSA-N
XLogP1.79
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 51.79
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-[[(1R)-2,2-difluorocyclopropanecarbonyl]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-[[(1R)-2,2-difluorocyclopropanecarbonyl]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-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide (CID 171640144) is 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]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-[[(1R)-2,2-difluorocyclopropanecarbonyl]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-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide is C[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)[C@H]2CC2(F)F)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-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide?
The InChIKey is DOKMFEYLIFLAAG-ROIUPPMCSA-N. The full InChI is InChI=1S/C23H25ClF2N4O5/c1-10-6-11(19(32)27-10)7-17(18(31)22(35)28-13-3-4-13)30-20(33)14-8-12(24)2-5-16(14)29-21(34)15-9-23(15,25)26/h2,5,8,10-11,13,15,17H,3-4,6-7,9H2,1H3,(H,27,32)(H,28,35)(H,29,34)(H,30,33)/t10-,11+,15-,17+/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-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide?
5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide has a molecular weight of 510.93 g/mol, XLogP of 1.79, 9 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-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 171640144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).