(2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide

C26H39FN4O4 — CID 67575435

IUPAC(2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CF)cc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N(C)C)C(C)CC
InChIInChI=1S/C26H39FN4O4/c1-6-17(3)23(26(35)31-14-8-9-21(31)25(34)30(4)5)29-24(33)20(28-22(32)7-2)15-18-10-12-19(16-27)13-11-18/h10-13,17,20-21,23H,6-9,14-16H2,1-5H3,(H,28,32)(H,29,33)/t17?,20-,21-,23+/m1/s1
InChIKeyNRXLNBPWIICUNR-DNQUHGSGSA-N
MW490.62 g/mol
LogP2.20
Rot. Bonds11

About (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67575435) has the molecular formula C26H39FN4O4 and a molecular weight of 490.62 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID67575435
Molecular FormulaC26H39FN4O4
Molecular Weight490.62 g/mol
Exact Mass490.30
IUPAC Name(2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CF)cc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N(C)C)C(C)CC
InChIInChI=1S/C26H39FN4O4/c1-6-17(3)23(26(35)31-14-8-9-21(31)25(34)30(4)5)29-24(33)20(28-22(32)7-2)15-18-10-12-19(16-27)13-11-18/h10-13,17,20-21,23H,6-9,14-16H2,1-5H3,(H,28,32)(H,29,33)/t17?,20-,21-,23+/m1/s1
InChIKeyNRXLNBPWIICUNR-DNQUHGSGSA-N
XLogP2.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175948126
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 101059721
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18300304
(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175761684
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18499999
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726683
(2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 25210037
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18296613
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18296973
benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10485658
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10191540

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 67575435) is (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCC(=O)N[C@H](Cc1ccc(CF)cc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N(C)C)C(C)CC.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is NRXLNBPWIICUNR-DNQUHGSGSA-N. The full InChI is InChI=1S/C26H39FN4O4/c1-6-17(3)23(26(35)31-14-8-9-21(31)25(34)30(4)5)29-24(33)20(28-22(32)7-2)15-18-10-12-19(16-27)13-11-18/h10-13,17,20-21,23H,6-9,14-16H2,1-5H3,(H,28,32)(H,29,33)/t17?,20-,21-,23+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 490.62 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67575435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).