N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide

C25H29Cl2N3O2S — CID 129125060

IUPACN-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](CSCCNC1C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C25H29Cl2N3O2S/c26-20-9-8-18(14-21(20)27)19-15-22(19)28-10-13-33-16-23(25(32)30-11-4-5-12-30)29-24(31)17-6-2-1-3-7-17/h1-3,6-9,14,19,22-23,28H,4-5,10-13,15-16H2,(H,29,31)/t19-,22?,23-/m0/s1
InChIKeyJYPGTOAURDQCGZ-LRSMGMEUSA-N
MW506.50 g/mol
LogP4.59
Rot. Bonds10

About N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide

N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide (PubChem CID 129125060) has the molecular formula C25H29Cl2N3O2S and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
PubChem CID129125060
Molecular FormulaC25H29Cl2N3O2S
Molecular Weight506.50 g/mol
Exact Mass505.14
IUPAC NameN-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](CSCCNC1C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C25H29Cl2N3O2S/c26-20-9-8-18(14-21(20)27)19-15-22(19)28-10-13-33-16-23(25(32)30-11-4-5-12-30)29-24(31)17-6-2-1-3-7-17/h1-3,6-9,14,19,22-23,28H,4-5,10-13,15-16H2,(H,29,31)/t19-,22?,23-/m0/s1
InChIKeyJYPGTOAURDQCGZ-LRSMGMEUSA-N
XLogP4.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide?
The IUPAC name of N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide (CID 129125060) is N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide is O=C(N[C@@H](CSCCNC1C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide?
The InChIKey is JYPGTOAURDQCGZ-LRSMGMEUSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2S/c26-20-9-8-18(14-21(20)27)19-15-22(19)28-10-13-33-16-23(25(32)30-11-4-5-12-30)29-24(31)17-6-2-1-3-7-17/h1-3,6-9,14,19,22-23,28H,4-5,10-13,15-16H2,(H,29,31)/t19-,22?,23-/m0/s1.
What are the key properties of N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide?
N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide has a molecular weight of 506.50 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[[(2S)-2-(3,4-dichlorophenyl)cyclopropyl]amino]ethylsulfanyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide is sourced from PubChem (CID 129125060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).