(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide

C27H32N6O4 — CID 139822149

IUPAC(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
SMILESNC[C@H](O)C(=O)N[C@@H]1C[C@@H](C(=O)Nc2cnc3ccccc3c2)N(C(=O)[C@@H](N)CCc2ccccc2)C1
InChIInChI=1S/C27H32N6O4/c28-14-24(34)26(36)32-20-13-23(25(35)31-19-12-18-8-4-5-9-22(18)30-15-19)33(16-20)27(37)21(29)11-10-17-6-2-1-3-7-17/h1-9,12,15,20-21,23-24,34H,10-11,13-14,16,28-29H2,(H,31,35)(H,32,36)/t20-,21+,23+,24+/m1/s1
InChIKeySJEJVBQUVXGSNQ-KJBBBAAKSA-N
MW504.59 g/mol
LogP0.54
Rot. Bonds9

About (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide

(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide (PubChem CID 139822149) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
PubChem CID139822149
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
SMILESNC[C@H](O)C(=O)N[C@@H]1C[C@@H](C(=O)Nc2cnc3ccccc3c2)N(C(=O)[C@@H](N)CCc2ccccc2)C1
InChIInChI=1S/C27H32N6O4/c28-14-24(34)26(36)32-20-13-23(25(35)31-19-12-18-8-4-5-9-22(18)30-15-19)33(16-20)27(37)21(29)11-10-17-6-2-1-3-7-17/h1-9,12,15,20-21,23-24,34H,10-11,13-14,16,28-29H2,(H,31,35)(H,32,36)/t20-,21+,23+,24+/m1/s1
InChIKeySJEJVBQUVXGSNQ-KJBBBAAKSA-N
XLogP0.54
TPSA163.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895217
(2S,4R)-1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895206
1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 22458737
4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341703
4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341701
tert-butyl (2R,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341554
tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341564
tert-butyl (2S,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 21341551
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079
(2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341472
(2S,4R)-1,4-dimethyl-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 59895265
(2S,4R)-4-amino-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895156

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide (CID 139822149) is (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide is NC[C@H](O)C(=O)N[C@@H]1C[C@@H](C(=O)Nc2cnc3ccccc3c2)N(C(=O)[C@@H](N)CCc2ccccc2)C1.
What is the InChIKey of (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is SJEJVBQUVXGSNQ-KJBBBAAKSA-N. The full InChI is InChI=1S/C27H32N6O4/c28-14-24(34)26(36)32-20-13-23(25(35)31-19-12-18-8-4-5-9-22(18)30-15-19)33(16-20)27(37)21(29)11-10-17-6-2-1-3-7-17/h1-9,12,15,20-21,23-24,34H,10-11,13-14,16,28-29H2,(H,31,35)(H,32,36)/t20-,21+,23+,24+/m1/s1.
What are the key properties of (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide?
(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 0.54, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139822149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).