(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C25H32N4O4 — CID 122192538

IUPAC(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N4O4/c1-17(26-2)23(31)27-20(16-30)25(33)29-15-9-14-21(29)24(32)28-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20-22,26,30H,9,14-16H2,1-2H3,(H,27,31)(H,28,32)/t17-,20-,21-/m0/s1
InChIKeyUQIDVNZFBHWETM-YYWHXJBOSA-N
MW452.56 g/mol
LogP0.97
Rot. Bonds9

About (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 122192538) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID122192538
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N4O4/c1-17(26-2)23(31)27-20(16-30)25(33)29-15-9-14-21(29)24(32)28-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20-22,26,30H,9,14-16H2,1-2H3,(H,27,31)(H,28,32)/t17-,20-,21-/m0/s1
InChIKeyUQIDVNZFBHWETM-YYWHXJBOSA-N
XLogP0.97
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-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)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269
(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]deca-4,6-diynoyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 24882954
(2S)-N-benzhydryl-1-[(2S)-6-[[4-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamoylamino]phenyl]carbamoylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
CID 122192552
(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 122192546
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
CID 122192544
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 157165114
(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 70839024
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 122192538) is (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UQIDVNZFBHWETM-YYWHXJBOSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-17(26-2)23(31)27-20(16-30)25(33)29-15-9-14-21(29)24(32)28-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20-22,26,30H,9,14-16H2,1-2H3,(H,27,31)(H,28,32)/t17-,20-,21-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 0.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122192538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).