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

C40H51N5O7 — CID 159754398

IUPAC3-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
SMILESCC(C)(C)OC(=O)[C@@H]1CN(C(=O)Oc2ccc3ccccc3c2)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C40H51N5O7/c1-39(2,3)30(21-33(46)34(26-13-8-7-9-14-26)44-36(48)31-22-41-18-19-42-31)35(47)43-32-24-45(23-29(32)37(49)52-40(4,5)6)38(50)51-28-17-16-25-12-10-11-15-27(25)20-28/h10-12,15-20,22,26,29-30,32,34H,7-9,13-14,21,23-24H2,1-6H3,(H,43,47)(H,44,48)/t29-,30-,32+,34+/m1/s1
InChIKeyNEBIVDLKCSKDLO-YFIUPHDPSA-N
MW713.88 g/mol
LogP5.89
Rot. Bonds10

About 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

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 (PubChem CID 159754398) has the molecular formula C40H51N5O7 and a molecular weight of 713.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159754398
Molecular FormulaC40H51N5O7
Molecular Weight713.88 g/mol
Exact Mass713.38
IUPAC Name3-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
SMILESCC(C)(C)OC(=O)[C@@H]1CN(C(=O)Oc2ccc3ccccc3c2)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C40H51N5O7/c1-39(2,3)30(21-33(46)34(26-13-8-7-9-14-26)44-36(48)31-22-41-18-19-42-31)35(47)43-32-24-45(23-29(32)37(49)52-40(4,5)6)38(50)51-28-17-16-25-12-10-11-15-27(25)20-28/h10-12,15-20,22,26,29-30,32,34H,7-9,13-14,21,23-24H2,1-6H3,(H,43,47)(H,44,48)/t29-,30-,32+,34+/m1/s1
InChIKeyNEBIVDLKCSKDLO-YFIUPHDPSA-N
XLogP5.89
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate
CID 160875447
(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
4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68555432
N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide
CID 59178478
N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
CID 159024590
N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 59178456
N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 153174939
tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 161042005
N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 159714052
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
(3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide
CID 70293857
tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 87495008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@@H]1CN(C(=O)Oc2ccc3ccccc3c2)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NEBIVDLKCSKDLO-YFIUPHDPSA-N. The full InChI is InChI=1S/C40H51N5O7/c1-39(2,3)30(21-33(46)34(26-13-8-7-9-14-26)44-36(48)31-22-41-18-19-42-31)35(47)43-32-24-45(23-29(32)37(49)52-40(4,5)6)38(50)51-28-17-16-25-12-10-11-15-27(25)20-28/h10-12,15-20,22,26,29-30,32,34H,7-9,13-14,21,23-24H2,1-6H3,(H,43,47)(H,44,48)/t29-,30-,32+,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 713.88 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159754398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).