4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate

C35H46N4O11S — CID 91601009

IUPAC4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)cc1
InChIInChI=1S/C35H46N4O11S/c1-34(2,3)50-33(45)36-26-11-9-7-5-6-8-10-23-19-35(23,32(44)38-51(46,47)25-16-17-25)37-28(40)27-18-24(20-39(27)29(26)41)49-31(43)22-14-12-21(13-15-22)30(42)48-4/h8,10,12-15,23-27H,5-7,9,11,16-20H2,1-4H3,(H,36,45)(H,37,40)(H,38,44)/t23-,24-,26+,27+,35-/m1/s1
InChIKeyUCNLRDSJBYQVQR-DYMPHFRASA-N
MW730.84 g/mol
LogP2.50
Rot. Bonds7

About 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 91601009) has the molecular formula C35H46N4O11S and a molecular weight of 730.84 g/mol. Its IUPAC name is 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID91601009
Molecular FormulaC35H46N4O11S
Molecular Weight730.84 g/mol
Exact Mass730.29
IUPAC Name4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)cc1
InChIInChI=1S/C35H46N4O11S/c1-34(2,3)50-33(45)36-26-11-9-7-5-6-8-10-23-19-35(23,32(44)38-51(46,47)25-16-17-25)37-28(40)27-18-24(20-39(27)29(26)41)49-31(43)22-14-12-21(13-15-22)30(42)48-4/h8,10,12-15,23-27H,5-7,9,11,16-20H2,1-4H3,(H,36,45)(H,37,40)(H,38,44)/t23-,24-,26+,27+,35-/m1/s1
InChIKeyUCNLRDSJBYQVQR-DYMPHFRASA-N
XLogP2.50
TPSA203.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] quinoxaline-6-carboxylate
CID 70860908
[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 140513042
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-chlorobenzoate
CID 70860906
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate
CID 68500146
[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,7-dichloro-1,3-dihydroisoindole-2-carboxylate
CID 86574235
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-2-fluorobenzoate
CID 91136015
[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate
CID 140513040
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500
tert-butyl N-[(7Z)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67329646
tert-butyl N-[(1S,4R,6S,13S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 90915030
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 70215248
[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-phenylbenzoate
CID 73227125

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 91601009) is 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)cc1.
What is the InChIKey of 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is UCNLRDSJBYQVQR-DYMPHFRASA-N. The full InChI is InChI=1S/C35H46N4O11S/c1-34(2,3)50-33(45)36-26-11-9-7-5-6-8-10-23-19-35(23,32(44)38-51(46,47)25-16-17-25)37-28(40)27-18-24(20-39(27)29(26)41)49-31(43)22-14-12-21(13-15-22)30(42)48-4/h8,10,12-15,23-27H,5-7,9,11,16-20H2,1-4H3,(H,36,45)(H,37,40)(H,38,44)/t23-,24-,26+,27+,35-/m1/s1.
What are the key properties of 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 730.84 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91601009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).