5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide

C27H27ClF2N4O5 — CID 171640156

IUPAC5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide
SMILESO=C(NC1CC1)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C27H27ClF2N4O5/c28-17-6-9-20(34-26(39)27(29,30)14-15-4-2-1-3-5-15)19(13-17)24(37)33-21(12-16-10-11-31-23(16)36)22(35)25(38)32-18-7-8-18/h1-6,9,13,16,18,21H,7-8,10-12,14H2,(H,31,36)(H,32,38)(H,33,37)(H,34,39)
InChIKeyFXKSXVWBHMXBHN-UHFFFAOYSA-N
MW560.99 g/mol
LogP2.63
Rot. Bonds11

About 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide

5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide (PubChem CID 171640156) has the molecular formula C27H27ClF2N4O5 and a molecular weight of 560.99 g/mol. Its IUPAC name is 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide
PubChem CID171640156
Molecular FormulaC27H27ClF2N4O5
Molecular Weight560.99 g/mol
Exact Mass560.16
IUPAC Name5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide
SMILESO=C(NC1CC1)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C27H27ClF2N4O5/c28-17-6-9-20(34-26(39)27(29,30)14-15-4-2-1-3-5-15)19(13-17)24(37)33-21(12-16-10-11-31-23(16)36)22(35)25(38)32-18-7-8-18/h1-6,9,13,16,18,21H,7-8,10-12,14H2,(H,31,36)(H,32,38)(H,33,37)(H,34,39)
InChIKeyFXKSXVWBHMXBHN-UHFFFAOYSA-N
XLogP2.63
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.99
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 2955407
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CID 16293897
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide?
The IUPAC name of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide (CID 171640156) is 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide.
What is the SMILES notation for 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide?
The canonical SMILES for 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide is O=C(NC1CC1)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C(F)(F)Cc1ccccc1.
What is the InChIKey of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide?
The InChIKey is FXKSXVWBHMXBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O5/c28-17-6-9-20(34-26(39)27(29,30)14-15-4-2-1-3-5-15)19(13-17)24(37)33-21(12-16-10-11-31-23(16)36)22(35)25(38)32-18-7-8-18/h1-6,9,13,16,18,21H,7-8,10-12,14H2,(H,31,36)(H,32,38)(H,33,37)(H,34,39).
What are the key properties of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide?
5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide has a molecular weight of 560.99 g/mol, XLogP of 2.63, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[(2,2-difluoro-3-phenylpropanoyl)amino]benzamide is sourced from PubChem (CID 171640156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).