(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C23H30N4O5 — CID 46916204

IUPAC(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O)C(C)(C)C
InChIInChI=1S/C23H30N4O5/c1-14-8-5-6-9-16(14)20(30)26-19(23(2,3)4)22(32)27-11-7-10-17(27)21(31)25-15(13-24)12-18(28)29/h5-6,8-9,15,17,19H,7,10-12H2,1-4H3,(H,25,31)(H,26,30)(H,28,29)/t15-,17-,19+/m0/s1
InChIKeyXDVYQRKWCDXRJA-VDZJLULYSA-N
MW442.52 g/mol
LogP1.61
Rot. Bonds7

About (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 46916204) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID46916204
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O)C(C)(C)C
InChIInChI=1S/C23H30N4O5/c1-14-8-5-6-9-16(14)20(30)26-19(23(2,3)4)22(32)27-11-7-10-17(27)21(31)25-15(13-24)12-18(28)29/h5-6,8-9,15,17,19H,7,10-12H2,1-4H3,(H,25,31)(H,26,30)(H,28,29)/t15-,17-,19+/m0/s1
InChIKeyXDVYQRKWCDXRJA-VDZJLULYSA-N
XLogP1.61
TPSA139.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730823
(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538651
1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170583726
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730854
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043828
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730839
(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538731
(2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 143102737
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
(2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59730849
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 46916204) is (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O)C(C)(C)C.
What is the InChIKey of (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is XDVYQRKWCDXRJA-VDZJLULYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-14-8-5-6-9-16(14)20(30)26-19(23(2,3)4)22(32)27-11-7-10-17(27)21(31)25-15(13-24)12-18(28)29/h5-6,8-9,15,17,19H,7,10-12H2,1-4H3,(H,25,31)(H,26,30)(H,28,29)/t15-,17-,19+/m0/s1.
What are the key properties of (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 46916204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).