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

C35H42N6O7 — CID 59178463

IUPAC(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N[C@H]1CN(C(=O)Oc2cccc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C35H42N6O7/c1-35(2,3)29(40-31(43)28(22-11-5-4-6-12-22)39-30(42)25-18-36-16-17-37-25)32(44)38-26-20-41(19-24(26)33(45)46)34(47)48-27-15-9-13-21-10-7-8-14-23(21)27/h7-10,13-18,22,24,26,28-29H,4-6,11-12,19-20H2,1-3H3,(H,38,44)(H,39,42)(H,40,43)(H,45,46)/t24-,26+,28+,29-/m1/s1
InChIKeyKDXWSTMLVSMWEO-MVWACUTHSA-N
MW658.76 g/mol
LogP3.54
Rot. Bonds9

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

(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 59178463) has the molecular formula C35H42N6O7 and a molecular weight of 658.76 g/mol. Its IUPAC name is (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID59178463
Molecular FormulaC35H42N6O7
Molecular Weight658.76 g/mol
Exact Mass658.31
IUPAC Name(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N[C@H]1CN(C(=O)Oc2cccc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C35H42N6O7/c1-35(2,3)29(40-31(43)28(22-11-5-4-6-12-22)39-30(42)25-18-36-16-17-37-25)32(44)38-26-20-41(19-24(26)33(45)46)34(47)48-27-15-9-13-21-10-7-8-14-23(21)27/h7-10,13-18,22,24,26,28-29H,4-6,11-12,19-20H2,1-3H3,(H,38,44)(H,39,42)(H,40,43)(H,45,46)/t24-,26+,28+,29-/m1/s1
InChIKeyKDXWSTMLVSMWEO-MVWACUTHSA-N
XLogP3.54
TPSA179.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.76
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68555432
benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59178394
N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 59178492
3-O-tert-butyl 1-O-naphthalen-2-yl (3R,4R)-4-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]pyrrolidine-1,3-dicarboxylate
CID 159754398
naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 143696480
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87495792
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 44555191
2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87494188
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87495789
(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
N-[1-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 170035929

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]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid (CID 59178463) is (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-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]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N[C@H]1CN(C(=O)Oc2cccc3ccccc23)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]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is KDXWSTMLVSMWEO-MVWACUTHSA-N. The full InChI is InChI=1S/C35H42N6O7/c1-35(2,3)29(40-31(43)28(22-11-5-4-6-12-22)39-30(42)25-18-36-16-17-37-25)32(44)38-26-20-41(19-24(26)33(45)46)34(47)48-27-15-9-13-21-10-7-8-14-23(21)27/h7-10,13-18,22,24,26,28-29H,4-6,11-12,19-20H2,1-3H3,(H,38,44)(H,39,42)(H,40,43)(H,45,46)/t24-,26+,28+,29-/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]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid?
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 658.76 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59178463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).