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

C41H57N3O6S — CID 67568466

IUPACethyl (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
SMILESCCCCS[C@@]1(C2C=CC(c3ccccc3)=CC2)C[C@H]2C(=O)N[C@]3(C(=O)OCC)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C41H57N3O6S/c1-6-8-25-51-40(31-23-21-30(22-24-31)29-17-13-12-14-18-29)27-34-35(45)43-41(37(47)49-7-2)26-32(41)19-15-10-9-11-16-20-33(36(46)44(34)28-40)42-38(48)50-39(3,4)5/h12-15,17-19,21-23,31-34H,6-11,16,20,24-28H2,1-5H3,(H,42,48)(H,43,45)/b19-15-/t31?,32-,33+,34+,40+,41-/m1/s1
InChIKeyDTNOSRDENUORCU-NLDLHCGESA-N
MW719.99 g/mol
LogP7.37
Rot. Bonds9

About 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

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 (PubChem CID 67568466) has the molecular formula C41H57N3O6S and a molecular weight of 719.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID67568466
Molecular FormulaC41H57N3O6S
Molecular Weight719.99 g/mol
Exact Mass719.40
IUPAC Nameethyl (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
SMILESCCCCS[C@@]1(C2C=CC(c3ccccc3)=CC2)C[C@H]2C(=O)N[C@]3(C(=O)OCC)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C41H57N3O6S/c1-6-8-25-51-40(31-23-21-30(22-24-31)29-17-13-12-14-18-29)27-34-35(45)43-41(37(47)49-7-2)26-32(41)19-15-10-9-11-16-20-33(36(46)44(34)28-40)42-38(48)50-39(3,4)5/h12-15,17-19,21-23,31-34H,6-11,16,20,24-28H2,1-5H3,(H,42,48)(H,43,45)/b19-15-/t31?,32-,33+,34+,40+,41-/m1/s1
InChIKeyDTNOSRDENUORCU-NLDLHCGESA-N
XLogP7.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.99
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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,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
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
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
ethyl (1S,4R,6S,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-carboxylate
CID 70316392
ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(5-methyltetrazol-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 159075430
ethyl (1S,4R,6R,7Z,14S,18R)-18-(3-chloroquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 25010469
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
ethyl (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68858904
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCS[C@@]1(C2C=CC(c3ccccc3)=CC2)C[C@H]2C(=O)N[C@]3(C(=O)OCC)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is DTNOSRDENUORCU-NLDLHCGESA-N. The full InChI is InChI=1S/C41H57N3O6S/c1-6-8-25-51-40(31-23-21-30(22-24-31)29-17-13-12-14-18-29)27-34-35(45)43-41(37(47)49-7-2)26-32(41)19-15-10-9-11-16-20-33(36(46)44(34)28-40)42-38(48)50-39(3,4)5/h12-15,17-19,21-23,31-34H,6-11,16,20,24-28H2,1-5H3,(H,42,48)(H,43,45)/b19-15-/t31?,32-,33+,34+,40+,41-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 719.99 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67568466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).