(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide

C23H36N4O3 — CID 71058269

IUPAC(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C23H36N4O3/c1-15(2)14-19(26-21(28)17(4)24-5)23(30)27-13-9-12-20(27)22(29)25-16(3)18-10-7-6-8-11-18/h6-8,10-11,15-17,19-20,24H,9,12-14H2,1-5H3,(H,25,29)(H,26,28)/t16-,17+,19+,20+/m1/s1
InChIKeyWHHHOJQYQGVNIX-UMGGQSCQSA-N
MW416.57 g/mol
LogP1.99
Rot. Bonds9

About (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 71058269) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID71058269
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C23H36N4O3/c1-15(2)14-19(26-21(28)17(4)24-5)23(30)27-13-9-12-20(27)22(29)25-16(3)18-10-7-6-8-11-18/h6-8,10-11,15-17,19-20,24H,9,12-14H2,1-5H3,(H,25,29)(H,26,28)/t16-,17+,19+,20+/m1/s1
InChIKeyWHHHOJQYQGVNIX-UMGGQSCQSA-N
XLogP1.99
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]deca-4,6-diynoyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 24882954
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
(2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192557
(2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide
CID 59512027
(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 70839024
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 122192546
(2S)-N-benzhydryl-1-[(2S)-6-[[4-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamoylamino]phenyl]carbamoylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
CID 122192552
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
CID 122192544

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 71058269) is (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is WHHHOJQYQGVNIX-UMGGQSCQSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-15(2)14-19(26-21(28)17(4)24-5)23(30)27-13-9-12-20(27)22(29)25-16(3)18-10-7-6-8-11-18/h6-8,10-11,15-17,19-20,24H,9,12-14H2,1-5H3,(H,25,29)(H,26,28)/t16-,17+,19+,20+/m1/s1.
What are the key properties of (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71058269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).