(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid

C27H36N4O5 — CID 25241677

IUPAC(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1.O=CO
InChIInChI=1S/C26H34N4O3.CH2O2/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20;2-1-3/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32);1H,(H,2,3)/t18-,21+,22-;/m0./s1
InChIKeyIEBCDXQQRHZFTJ-FPINAVSXSA-N
MW496.61 g/mol
LogP2.07
Rot. Bonds8

About (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid

(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid (PubChem CID 25241677) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
PubChem CID25241677
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1.O=CO
InChIInChI=1S/C26H34N4O3.CH2O2/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20;2-1-3/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32);1H,(H,2,3)/t18-,21+,22-;/m0./s1
InChIKeyIEBCDXQQRHZFTJ-FPINAVSXSA-N
XLogP2.07
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
CID 11408275
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride
CID 11364273
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10297534
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 158035818
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18239222
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid (CID 25241677) is (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1.O=CO.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid?
The InChIKey is IEBCDXQQRHZFTJ-FPINAVSXSA-N. The full InChI is InChI=1S/C26H34N4O3.CH2O2/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20;2-1-3/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32);1H,(H,2,3)/t18-,21+,22-;/m0./s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid?
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid has a molecular weight of 496.61 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid is sourced from PubChem (CID 25241677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).