(1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H42ClN7O7S — CID 91390816

About (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91390816) has the molecular formula C35H42ClN7O7S and a molecular weight of 740.28 g/mol. Its IUPAC name is (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91390816
• Molecular Formula: C35H42ClN7O7S
• Molecular Weight: 740.28 g/mol
• Exact Mass: 739.26
• IUPAC Name: (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc(-c2nn([C@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2-c2nccs2)cc1Cl
• InChI: InChI=1S/C35H42ClN7O7S/c1-34(2,3)50-33(48)38-24-11-9-7-5-6-8-10-21-18-35(21,32(46)47)39-29(44)25-17-22(19-42(25)31(24)45)43-40-27(28(41-43)30-37-14-15-51-30)20-12-13-26(49-4)23(36)16-20/h8,10,12-16,21-22,24-25H,5-7,9,11,17-19H2,1-4H3,(H,38,48)(H,39,44)(H,46,47)/t21-,22+,24+,25+,35-/m1/s1
• InChIKey: JUYWZIBAOXPJNJ-NQANDIJNSA-N
• XLogP: 5.25
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.28
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91390816) is (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc(-c2nn([C@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2-c2nccs2)cc1Cl.

What is the InChIKey of (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is JUYWZIBAOXPJNJ-NQANDIJNSA-N. The full InChI is InChI=1S/C35H42ClN7O7S/c1-34(2,3)50-33(48)38-24-11-9-7-5-6-8-10-21-18-35(21,32(46)47)39-29(44)25-17-22(19-42(25)31(24)45)43-40-27(28(41-43)30-37-14-15-51-30)20-12-13-26(49-4)23(36)16-20/h8,10,12-16,21-22,24-25H,5-7,9,11,17-19H2,1-4H3,(H,38,48)(H,39,44)(H,46,47)/t21-,22+,24+,25+,35-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 740.28 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91390816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).