naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate

C37H45N5O9S — CID 25134639

IUPACnaphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
SMILESO=C(N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CN(C(=O)OCc3cccc4ccccc34)CCN2C1=O)OC1CC1
InChIInChI=1S/C37H45N5O9S/c43-32-31-22-41(36(47)50-23-25-11-8-10-24-9-6-7-13-29(24)25)19-20-42(31)33(44)30(38-35(46)51-27-15-16-27)14-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)28-17-18-28/h4,6-13,26-28,30-31H,1-3,5,14-23H2,(H,38,46)(H,39,43)(H,40,45)/b12-4+/t26?,30-,31-,37-/m0/s1
InChIKeyPQOJPYIGYGHESJ-VISWDTAKSA-N
MW735.86 g/mol
LogP3.25
Rot. Bonds7

About naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate

naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate (PubChem CID 25134639) has the molecular formula C37H45N5O9S and a molecular weight of 735.86 g/mol. Its IUPAC name is naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
PubChem CID25134639
Molecular FormulaC37H45N5O9S
Molecular Weight735.86 g/mol
Exact Mass735.29
IUPAC Namenaphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
SMILESO=C(N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CN(C(=O)OCc3cccc4ccccc34)CCN2C1=O)OC1CC1
InChIInChI=1S/C37H45N5O9S/c43-32-31-22-41(36(47)50-23-25-11-8-10-24-9-6-7-13-29(24)25)19-20-42(31)33(44)30(38-35(46)51-27-15-16-27)14-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)28-17-18-28/h4,6-13,26-28,30-31H,1-3,5,14-23H2,(H,38,46)(H,39,43)(H,40,45)/b12-4+/t26?,30-,31-,37-/m0/s1
InChIKeyPQOJPYIGYGHESJ-VISWDTAKSA-N
XLogP3.25
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.86
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate with MolForge

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Related Compounds

naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
CID 25135172
naphthalen-1-ylmethyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
CID 25134701
(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135000
(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
CID 25134413
[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 173464942
cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826884
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(oxan-4-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90981443
(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-19-[(2-phenylphenyl)methoxycarbonyl]-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135110
[(3S)-oxolan-3-yl] N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71033223
cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-18-[(E)-[cyclohexyl(phenyl)methylidene]amino]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25010142
cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25009773
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 24983741

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate (CID 25134639) is naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate is O=C(N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CN(C(=O)OCc3cccc4ccccc34)CCN2C1=O)OC1CC1.
What is the InChIKey of naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?
The InChIKey is PQOJPYIGYGHESJ-VISWDTAKSA-N. The full InChI is InChI=1S/C37H45N5O9S/c43-32-31-22-41(36(47)50-23-25-11-8-10-24-9-6-7-13-29(24)25)19-20-42(31)33(44)30(38-35(46)51-27-15-16-27)14-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)28-17-18-28/h4,6-13,26-28,30-31H,1-3,5,14-23H2,(H,38,46)(H,39,43)(H,40,45)/b12-4+/t26?,30-,31-,37-/m0/s1.
What are the key properties of naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?
naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate has a molecular weight of 735.86 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate is sourced from PubChem (CID 25134639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).