N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide

C29H31ClN4O3 — CID 89078519

IUPACN-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESCC(NCl)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31ClN4O3/c1-20(33-30)27(35)32-26(23-16-9-4-10-17-23)29(37)34-19-11-18-24(34)28(36)31-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22/h2-10,12-17,20,24-26,33H,11,18-19H2,1H3,(H,31,36)(H,32,35)
InChIKeyOZHRGKAHGQKHSO-UHFFFAOYSA-N
MW519.05 g/mol
LogP3.87
Rot. Bonds9

About N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide

N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 89078519) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
PubChem CID89078519
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC NameN-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESCC(NCl)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31ClN4O3/c1-20(33-30)27(35)32-26(23-16-9-4-10-17-23)29(37)34-19-11-18-24(34)28(36)31-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22/h2-10,12-17,20,24-26,33H,11,18-19H2,1H3,(H,31,36)(H,32,35)
InChIKeyOZHRGKAHGQKHSO-UHFFFAOYSA-N
XLogP3.87
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
CID 25241677
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
(2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192557
(2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide
CID 59512027
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride
CID 11364273
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 89078519) is N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide is CC(NCl)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is OZHRGKAHGQKHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-20(33-30)27(35)32-26(23-16-9-4-10-17-23)29(37)34-19-11-18-24(34)28(36)31-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22/h2-10,12-17,20,24-26,33H,11,18-19H2,1H3,(H,31,36)(H,32,35).
What are the key properties of N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89078519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).