(1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H46BrN3O9S — CID 87452075

IUPAC(1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O
InChIInChI=1S/C35H46BrN3O9S/c1-2-3-7-11-23-12-10-15-30(23)47-34(44)37-28-14-9-6-4-5-8-13-24-21-35(24,33(42)43)38-31(40)29-20-26(22-39(29)32(28)41)48-49(45,46)27-18-16-25(36)17-19-27/h2,8,13,16-19,23-24,26,28-30H,1,3-7,9-12,14-15,20-22H2,(H,37,44)(H,38,40)(H,42,43)/b13-8-/t23-,24-,26+,28+,29+,30-,35-/m1/s1
InChIKeyCXWLVGCCSRIKKO-CLRZDYOJSA-N
MW764.74 g/mol
LogP5.22
Rot. Bonds10

About (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 87452075) has the molecular formula C35H46BrN3O9S and a molecular weight of 764.74 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID87452075
Molecular FormulaC35H46BrN3O9S
Molecular Weight764.74 g/mol
Exact Mass763.21
IUPAC Name(1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O
InChIInChI=1S/C35H46BrN3O9S/c1-2-3-7-11-23-12-10-15-30(23)47-34(44)37-28-14-9-6-4-5-8-13-24-21-35(24,33(42)43)38-31(40)29-20-26(22-39(29)32(28)41)48-49(45,46)27-18-16-25(36)17-19-27/h2,8,13,16-19,23-24,26,28-30H,1,3-7,9-12,14-15,20-22H2,(H,37,44)(H,38,40)(H,42,43)/b13-8-/t23-,24-,26+,28+,29+,30-,35-/m1/s1
InChIKeyCXWLVGCCSRIKKO-CLRZDYOJSA-N
XLogP5.22
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.74
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-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

Related Compounds

methyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76604968
[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
CID 89171964
ethyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76602499
methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 89374282
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71205270
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
(1S,4R,6S,7Z,14S,18R)-18-(2,3-dihydro-1H-indene-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70973777
CID 160658199
CID 160658199
18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 67329833
methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate
CID 88938887
(1S,4R,6S,14S,18R)-18-(4-bromo-5-phenyltriazol-2-yl)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90821609

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 87452075) is (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O.
What is the InChIKey of (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is CXWLVGCCSRIKKO-CLRZDYOJSA-N. The full InChI is InChI=1S/C35H46BrN3O9S/c1-2-3-7-11-23-12-10-15-30(23)47-34(44)37-28-14-9-6-4-5-8-13-24-21-35(24,33(42)43)38-31(40)29-20-26(22-39(29)32(28)41)48-49(45,46)27-18-16-25(36)17-19-27/h2,8,13,16-19,23-24,26,28-30H,1,3-7,9-12,14-15,20-22H2,(H,37,44)(H,38,40)(H,42,43)/b13-8-/t23-,24-,26+,28+,29+,30-,35-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 764.74 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 87452075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).