(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C33H41F3N4O8 — CID 86573993

IUPAC(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(C(F)(F)F)cc4C3)CN2C1=O
InChIInChI=1S/C33H41F3N4O8/c1-31(2,3)48-29(45)37-24-10-8-6-4-5-7-9-22-15-32(22,28(43)44)38-26(41)25-14-23(18-40(25)27(24)42)47-30(46)39-16-19-11-12-21(33(34,35)36)13-20(19)17-39/h7,9,11-13,22-25H,4-6,8,10,14-18H2,1-3H3,(H,37,45)(H,38,41)(H,43,44)/t22-,23-,24-,25+,32-/m1/s1
InChIKeyJHATXGTWUMDYQS-PHEIVFQCSA-N
MW678.71 g/mol
LogP4.50
Rot. Bonds3

About (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 86573993) has the molecular formula C33H41F3N4O8 and a molecular weight of 678.71 g/mol. Its IUPAC name is (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID86573993
Molecular FormulaC33H41F3N4O8
Molecular Weight678.71 g/mol
Exact Mass678.29
IUPAC Name(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(C(F)(F)F)cc4C3)CN2C1=O
InChIInChI=1S/C33H41F3N4O8/c1-31(2,3)48-29(45)37-24-10-8-6-4-5-7-9-22-15-32(22,28(43)44)38-26(41)25-14-23(18-40(25)27(24)42)47-30(46)39-16-19-11-12-21(33(34,35)36)13-20(19)17-39/h7,9,11-13,22-25H,4-6,8,10,14-18H2,1-3H3,(H,37,45)(H,38,41)(H,43,44)/t22-,23-,24-,25+,32-/m1/s1
InChIKeyJHATXGTWUMDYQS-PHEIVFQCSA-N
XLogP4.50
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.71
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 86573993) is (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(C(F)(F)F)cc4C3)CN2C1=O.
What is the InChIKey of (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is JHATXGTWUMDYQS-PHEIVFQCSA-N. The full InChI is InChI=1S/C33H41F3N4O8/c1-31(2,3)48-29(45)37-24-10-8-6-4-5-7-9-22-15-32(22,28(43)44)38-26(41)25-14-23(18-40(25)27(24)42)47-30(46)39-16-19-11-12-21(33(34,35)36)13-20(19)17-39/h7,9,11-13,22-25H,4-6,8,10,14-18H2,1-3H3,(H,37,45)(H,38,41)(H,43,44)/t22-,23-,24-,25+,32-/m1/s1.
What are the key properties of (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 678.71 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 86573993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).