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

C26H34N4O3 — CID 25241658

IUPAC(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34N4O3/c1-4-21(28-24(31)18(2)27-3)26(33)30-17-11-16-22(30)25(32)29-23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,18,21-23,27H,4,11,16-17H2,1-3H3,(H,28,31)(H,29,32)/t18-,21-,22-/m0/s1
InChIKeyQJFREKIHMCIWKO-NYVOZVTQSA-N
MW450.58 g/mol
LogP2.39
Rot. Bonds9

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

(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 25241658) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID25241658
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34N4O3/c1-4-21(28-24(31)18(2)27-3)26(33)30-17-11-16-22(30)25(32)29-23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,18,21-23,27H,4,11,16-17H2,1-3H3,(H,28,31)(H,29,32)/t18-,21-,22-/m0/s1
InChIKeyQJFREKIHMCIWKO-NYVOZVTQSA-N
XLogP2.39
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 25241658) is (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QJFREKIHMCIWKO-NYVOZVTQSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-4-21(28-24(31)18(2)27-3)26(33)30-17-11-16-22(30)25(32)29-23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,18,21-23,27H,4,11,16-17H2,1-3H3,(H,28,31)(H,29,32)/t18-,21-,22-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25241658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).