(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid

C36H45N7O6 — CID 68554833

IUPAC(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)[C@H]1CN(C(=O)Nc2ccc3ccccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C36H45N7O6/c1-36(2,3)30(41-32(45)29(23-11-6-5-7-12-23)40-31(44)27-19-37-16-17-38-27)33(46)42(4)28-21-43(20-26(28)34(47)48)35(49)39-25-15-14-22-10-8-9-13-24(22)18-25/h8-10,13-19,23,26,28-30H,5-7,11-12,20-21H2,1-4H3,(H,39,49)(H,40,44)(H,41,45)(H,47,48)/t26-,28+,29+,30-/m1/s1
InChIKeyXHTQBWMCCWAXKF-HPWVJBTOSA-N
MW671.80 g/mol
LogP3.91
Rot. Bonds9

About (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 68554833) has the molecular formula C36H45N7O6 and a molecular weight of 671.80 g/mol. Its IUPAC name is (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID68554833
Molecular FormulaC36H45N7O6
Molecular Weight671.80 g/mol
Exact Mass671.34
IUPAC Name(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)[C@H]1CN(C(=O)Nc2ccc3ccccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C36H45N7O6/c1-36(2,3)30(41-32(45)29(23-11-6-5-7-12-23)40-31(44)27-19-37-16-17-38-27)33(46)42(4)28-21-43(20-26(28)34(47)48)35(49)39-25-15-14-22-10-8-9-13-24(22)18-25/h8-10,13-19,23,26,28-30H,5-7,11-12,20-21H2,1-4H3,(H,39,49)(H,40,44)(H,41,45)(H,47,48)/t26-,28+,29+,30-/m1/s1
InChIKeyXHTQBWMCCWAXKF-HPWVJBTOSA-N
XLogP3.91
TPSA173.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.80
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 68554833) is (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid is CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)[C@H]1CN(C(=O)Nc2ccc3ccccc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XHTQBWMCCWAXKF-HPWVJBTOSA-N. The full InChI is InChI=1S/C36H45N7O6/c1-36(2,3)30(41-32(45)29(23-11-6-5-7-12-23)40-31(44)27-19-37-16-17-38-27)33(46)42(4)28-21-43(20-26(28)34(47)48)35(49)39-25-15-14-22-10-8-9-13-24(22)18-25/h8-10,13-19,23,26,28-30H,5-7,11-12,20-21H2,1-4H3,(H,39,49)(H,40,44)(H,41,45)(H,47,48)/t26-,28+,29+,30-/m1/s1.
What are the key properties of (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 671.80 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68554833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).