(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide

C27H36N4O3 — CID 11351754

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C27H36N4O3/c1-4-21(28)25(32)29-23(18(2)3)27(34)31-17-11-16-22(31)26(33)30-24(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,18,21-24H,4,11,16-17,28H2,1-3H3,(H,29,32)(H,30,33)/t21-,22-,23-/m0/s1
InChIKeyZYQRNUJYGVCLAR-VABKMULXSA-N
MW464.61 g/mol
LogP2.76
Rot. Bonds9

About (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide (PubChem CID 11351754) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide
PubChem CID11351754
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C27H36N4O3/c1-4-21(28)25(32)29-23(18(2)3)27(34)31-17-11-16-22(31)26(33)30-24(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,18,21-24H,4,11,16-17,28H2,1-3H3,(H,29,32)(H,30,33)/t21-,22-,23-/m0/s1
InChIKeyZYQRNUJYGVCLAR-VABKMULXSA-N
XLogP2.76
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide (CID 11351754) is (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide is CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide?
The InChIKey is ZYQRNUJYGVCLAR-VABKMULXSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-4-21(28)25(32)29-23(18(2)3)27(34)31-17-11-16-22(31)26(33)30-24(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,18,21-24H,4,11,16-17,28H2,1-3H3,(H,29,32)(H,30,33)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11351754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).