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

C37H46FN5O9S — CID 25134701

IUPACnaphthalen-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
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)OCCCF
InChIInChI=1S/C37H46FN5O9S/c38-18-9-21-51-35(47)39-30-15-5-3-1-2-4-13-27-22-37(27,34(46)41-53(49,50)28-16-17-28)40-32(44)31-23-42(19-20-43(31)33(30)45)36(48)52-24-26-12-8-11-25-10-6-7-14-29(25)26/h4,6-8,10-14,27-28,30-31H,1-3,5,9,15-24H2,(H,39,47)(H,40,44)(H,41,46)/b13-4+/t27?,30-,31-,37-/m0/s1
InChIKeyGVDNLGDONLWJRQ-ZQNSLTHHSA-N
MW755.87 g/mol
LogP3.45
Rot. Bonds9

About 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

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 (PubChem CID 25134701) has the molecular formula C37H46FN5O9S and a molecular weight of 755.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namenaphthalen-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
PubChem CID25134701
Molecular FormulaC37H46FN5O9S
Molecular Weight755.87 g/mol
Exact Mass755.30
IUPAC Namenaphthalen-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
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)OCCCF
InChIInChI=1S/C37H46FN5O9S/c38-18-9-21-51-35(47)39-30-15-5-3-1-2-4-13-27-22-37(27,34(46)41-53(49,50)28-16-17-28)40-32(44)31-23-42(19-20-43(31)33(30)45)36(48)52-24-26-12-8-11-25-10-6-7-14-29(25)26/h4,6-8,10-14,27-28,30-31H,1-3,5,9,15-24H2,(H,39,47)(H,40,44)(H,41,46)/b13-4+/t27?,30-,31-,37-/m0/s1
InChIKeyGVDNLGDONLWJRQ-ZQNSLTHHSA-N
XLogP3.45
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.87
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 86573725
(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
(4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554395
[(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
(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
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-14-[[2-(4-methylphenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828357
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)OCCCF.
What is the InChIKey of 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?
The InChIKey is GVDNLGDONLWJRQ-ZQNSLTHHSA-N. The full InChI is InChI=1S/C37H46FN5O9S/c38-18-9-21-51-35(47)39-30-15-5-3-1-2-4-13-27-22-37(27,34(46)41-53(49,50)28-16-17-28)40-32(44)31-23-42(19-20-43(31)33(30)45)36(48)52-24-26-12-8-11-25-10-6-7-14-29(25)26/h4,6-8,10-14,27-28,30-31H,1-3,5,9,15-24H2,(H,39,47)(H,40,44)(H,41,46)/b13-4+/t27?,30-,31-,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 755.87 g/mol, XLogP of 3.45, 9 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)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate is sourced from PubChem (CID 25134701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).