(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C23H36N4O3 — CID 11395933

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H36N4O3/c1-16(24-5)20(28)26-19(23(2,3)4)22(30)27-15-9-12-18(27)21(29)25-14-13-17-10-7-6-8-11-17/h6-8,10-11,16,18-19,24H,9,12-15H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-,19+/m0/s1
InChIKeyJQLNZCZBMMUFJH-YTQUADARSA-N
MW416.57 g/mol
LogP1.48
Rot. Bonds8

About (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 11395933) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID11395933
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H36N4O3/c1-16(24-5)20(28)26-19(23(2,3)4)22(30)27-15-9-12-18(27)21(29)25-14-13-17-10-7-6-8-11-17/h6-8,10-11,16,18-19,24H,9,12-15H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-,19+/m0/s1
InChIKeyJQLNZCZBMMUFJH-YTQUADARSA-N
XLogP1.48
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 11395933) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is JQLNZCZBMMUFJH-YTQUADARSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-16(24-5)20(28)26-19(23(2,3)4)22(30)27-15-9-12-18(27)21(29)25-14-13-17-10-7-6-8-11-17/h6-8,10-11,16,18-19,24H,9,12-15H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-,19+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11395933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).