(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C38H51N3O8S — CID 67569516

IUPAC(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCCCS(=O)(=O)[C@@]1(C2C=CC(c3ccccc3)=CC2)C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C38H51N3O8S/c1-5-22-50(47,48)37(28-20-18-27(19-21-28)26-14-10-9-11-15-26)24-31-32(42)40-38(34(44)45)23-29(38)16-12-7-6-8-13-17-30(33(43)41(31)25-37)39-35(46)49-36(2,3)4/h9-12,14-16,18-20,28-31H,5-8,13,17,21-25H2,1-4H3,(H,39,46)(H,40,42)(H,44,45)/b16-12-/t28?,29-,30+,31+,37+,38-/m1/s1
InChIKeyZBTOAESUGXIBEU-IEDCYJHOSA-N
MW709.91 g/mol
LogP5.18
Rot. Bonds7

About (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 67569516) has the molecular formula C38H51N3O8S and a molecular weight of 709.91 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID67569516
Molecular FormulaC38H51N3O8S
Molecular Weight709.91 g/mol
Exact Mass709.34
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCCCS(=O)(=O)[C@@]1(C2C=CC(c3ccccc3)=CC2)C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C38H51N3O8S/c1-5-22-50(47,48)37(28-20-18-27(19-21-28)26-14-10-9-11-15-26)24-31-32(42)40-38(34(44)45)23-29(38)16-12-7-6-8-13-17-30(33(43)41(31)25-37)39-35(46)49-36(2,3)4/h9-12,14-16,18-20,28-31H,5-8,13,17,21-25H2,1-4H3,(H,39,46)(H,40,42)(H,44,45)/b16-12-/t28?,29-,30+,31+,37+,38-/m1/s1
InChIKeyZBTOAESUGXIBEU-IEDCYJHOSA-N
XLogP5.18
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

ethyl (1S,4R,6S,7Z,14S,18R)-18-butylsulfanyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67568466
(4R,6S,7Z,14S,18R)-18-butylsulfanyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylphenyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 118619929
(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 70959939
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylphenyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59386568
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-phenylmethoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91491807
(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
(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
(1S,4S,6S,7Z,14R,18S)-18-(4,5-dipropyltriazol-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 15976190
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-pyridin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90790208
(1S,4R,6S,14R,18R)-3'-(3-chlorophenyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid
CID 123729188

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 67569516) is (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-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,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCCS(=O)(=O)[C@@]1(C2C=CC(c3ccccc3)=CC2)C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is ZBTOAESUGXIBEU-IEDCYJHOSA-N. The full InChI is InChI=1S/C38H51N3O8S/c1-5-22-50(47,48)37(28-20-18-27(19-21-28)26-14-10-9-11-15-26)24-31-32(42)40-38(34(44)45)23-29(38)16-12-7-6-8-13-17-30(33(43)41(31)25-37)39-35(46)49-36(2,3)4/h9-12,14-16,18-20,28-31H,5-8,13,17,21-25H2,1-4H3,(H,39,46)(H,40,42)(H,44,45)/b16-12-/t28?,29-,30+,31+,37+,38-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 709.91 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylcyclohexa-2,4-dien-1-yl)-18-propylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 67569516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).