(1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

About (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 44594295) has the molecular formula C37H44N6O6S and a molecular weight of 700.86 g/mol. Its IUPAC name is (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name	(1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID	44594295
Molecular Formula	C37H44N6O6S
Molecular Weight	700.86 g/mol
Exact Mass	700.30
IUPAC Name	(1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILES	CC1SCCC/C=C\C2CC2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nc(-c4ccccc4)c(-c4ccccc4)n3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
InChI	InChI=1S/C37H44N6O6S/c1-23-29(38-35(48)49-36(2,3)4)33(45)42-22-27(20-28(42)32(44)39-37(34(46)47)21-26(37)18-12-7-13-19-50-23)43-40-30(24-14-8-5-9-15-24)31(41-43)25-16-10-6-11-17-25/h5-6,8-12,14-18,23,26-29H,7,13,19-22H2,1-4H3,(H,38,48)(H,39,44)(H,46,47)/b18-12-/t23?,26?,27-,28+,29+,37?/m1/s1
InChIKey	YVALOIISIQDVEG-ZTJKMZBNSA-N
XLogP	5.08
TPSA	155.75 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 44594295) is (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC1SCCC/C=C\C2CC2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nc(-c4ccccc4)c(-c4ccccc4)n3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is YVALOIISIQDVEG-ZTJKMZBNSA-N. The full InChI is InChI=1S/C37H44N6O6S/c1-23-29(38-35(48)49-36(2,3)4)33(45)42-22-27(20-28(42)32(44)39-37(34(46)47)21-26(37)18-12-7-13-19-50-23)43-40-30(24-14-8-5-9-15-24)31(41-43)25-16-10-6-11-17-25/h5-6,8-12,14-18,23,26-29H,7,13,19-22H2,1-4H3,(H,38,48)(H,39,44)(H,46,47)/b18-12-/t23?,26?,27-,28+,29+,37?/m1/s1.

What are the key properties of (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 700.86 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,14R,18R)-18-(4,5-diphenyltriazol-2-yl)-13-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 44594295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).