(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C21H32N4O3 — CID 25199558

IUPAC(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C21H32N4O3/c1-14(2)18(24-19(26)15(3)22-4)21(28)25-12-8-11-17(25)20(27)23-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-18,22H,8,11-13H2,1-4H3,(H,23,27)(H,24,26)/t15-,17-,18-/m0/s1
InChIKeyMYDWYIXNAVEODC-SZMVWBNQSA-N
MW388.51 g/mol
LogP1.04
Rot. Bonds8

About (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 25199558) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID25199558
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C21H32N4O3/c1-14(2)18(24-19(26)15(3)22-4)21(28)25-12-8-11-17(25)20(27)23-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-18,22H,8,11-13H2,1-4H3,(H,23,27)(H,24,26)/t15-,17-,18-/m0/s1
InChIKeyMYDWYIXNAVEODC-SZMVWBNQSA-N
XLogP1.04
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 25199558) is (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MYDWYIXNAVEODC-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14(2)18(24-19(26)15(3)22-4)21(28)25-12-8-11-17(25)20(27)23-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-18,22H,8,11-13H2,1-4H3,(H,23,27)(H,24,26)/t15-,17-,18-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25199558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).