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

C30H40N4O3 — CID 56669774

IUPAC(2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C30H40N4O3/c1-21(31-2)28(35)33-27(24-17-10-5-11-18-24)30(37)34-20-12-19-25(34)29(36)32-26(22-13-6-3-7-14-22)23-15-8-4-9-16-23/h3-4,6-9,13-16,21,24-27,31H,5,10-12,17-20H2,1-2H3,(H,32,36)(H,33,35)/t21-,25-,27-/m0/s1
InChIKeyIEJKFYIVTNQIEA-NOOLENRPSA-N
MW504.68 g/mol
LogP3.56
Rot. Bonds9

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

(2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 56669774) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID56669774
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name(2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C30H40N4O3/c1-21(31-2)28(35)33-27(24-17-10-5-11-18-24)30(37)34-20-12-19-25(34)29(36)32-26(22-13-6-3-7-14-22)23-15-8-4-9-16-23/h3-4,6-9,13-16,21,24-27,31H,5,10-12,17-20H2,1-2H3,(H,32,36)(H,33,35)/t21-,25-,27-/m0/s1
InChIKeyIEJKFYIVTNQIEA-NOOLENRPSA-N
XLogP3.56
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.56
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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 56669774) is (2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is IEJKFYIVTNQIEA-NOOLENRPSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-21(31-2)28(35)33-27(24-17-10-5-11-18-24)30(37)34-20-12-19-25(34)29(36)32-26(22-13-6-3-7-14-22)23-15-8-4-9-16-23/h3-4,6-9,13-16,21,24-27,31H,5,10-12,17-20H2,1-2H3,(H,32,36)(H,33,35)/t21-,25-,27-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 3.56, 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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56669774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).