(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid

C22H26N2O3 — CID 125136876

IUPAC(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](CNC(=O)[C@@H]1CCCN1Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c25-21(20-12-7-13-24(20)16-18-10-5-2-6-11-18)23-15-19(22(26)27)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,23,25)(H,26,27)/t19-,20-/m0/s1
InChIKeyBOWUHGKUVUOJLF-PMACEKPBSA-N
MW366.46 g/mol
LogP2.71
Rot. Bonds8

About (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 125136876) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID125136876
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](CNC(=O)[C@@H]1CCCN1Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c25-21(20-12-7-13-24(20)16-18-10-5-2-6-11-18)23-15-19(22(26)27)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,23,25)(H,26,27)/t19-,20-/m0/s1
InChIKeyBOWUHGKUVUOJLF-PMACEKPBSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120829939
1-benzyl-N-[2-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-cyclopropylethyl]pyrrolidine-2-carboxamide
CID 60615305
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 154706248
1-benzyl-N-(pyrrolidin-2-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 119514658
(2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 124697374
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-benzyl-N-[3-(cyclopentylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 51098589
(2S)-N-(benzenesulfonyl)-1-benzylpyrrolidine-2-carboxamide
CID 97249158

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 125136876) is (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](CNC(=O)[C@@H]1CCCN1Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is BOWUHGKUVUOJLF-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-21(20-12-7-13-24(20)16-18-10-5-2-6-11-18)23-15-19(22(26)27)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,23,25)(H,26,27)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 366.46 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125136876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).