ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate

C46H58N6O8 — CID 90763415

IUPACethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate
SMILESCCOC(=O)C12C[C@H]1C=CCCCCC[C@@H](C(=O)N[C@H](C(=O)NC)C1CCCCC1)NC(=O)N1CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C46H58N6O8/c1-4-59-44(56)46-27-31(46)20-14-6-5-7-15-21-35(41(53)50-40(43(55)47-2)30-18-12-9-13-19-30)49-45(57)52-28-33(25-38(52)42(54)51-46)60-39-26-36(29-16-10-8-11-17-29)48-37-24-32(58-3)22-23-34(37)39/h8,10-11,14,16-17,20,22-24,26,30-31,33,35,38,40H,4-7,9,12-13,15,18-19,21,25,27-28H2,1-3H3,(H,47,55)(H,49,57)(H,50,53)(H,51,54)/t31-,33?,35+,38+,40+,46?/m1/s1
InChIKeyXXLQPVIOVBAWAA-IQZPNDQHSA-N
MW823.00 g/mol
LogP5.58
Rot. Bonds10

About ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate

ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate (PubChem CID 90763415) has the molecular formula C46H58N6O8 and a molecular weight of 823.00 g/mol. Its IUPAC name is ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate
PubChem CID90763415
Molecular FormulaC46H58N6O8
Molecular Weight823.00 g/mol
Exact Mass822.43
IUPAC Nameethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate
SMILESCCOC(=O)C12C[C@H]1C=CCCCCC[C@@H](C(=O)N[C@H](C(=O)NC)C1CCCCC1)NC(=O)N1CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C46H58N6O8/c1-4-59-44(56)46-27-31(46)20-14-6-5-7-15-21-35(41(53)50-40(43(55)47-2)30-18-12-9-13-19-30)49-45(57)52-28-33(25-38(52)42(54)51-46)60-39-26-36(29-16-10-8-11-17-29)48-37-24-32(58-3)22-23-34(37)39/h8,10-11,14,16-17,20,22-24,26,30-31,33,35,38,40H,4-7,9,12-13,15,18-19,21,25,27-28H2,1-3H3,(H,47,55)(H,49,57)(H,50,53)(H,51,54)/t31-,33?,35+,38+,40+,46?/m1/s1
InChIKeyXXLQPVIOVBAWAA-IQZPNDQHSA-N
XLogP5.58
TPSA177.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate with MolForge

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Related Compounds

(1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid
CID 90990765
ethyl (1S,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-piperidin-1-yl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 90898310
ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate
CID 67221114
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
CID 90983056
CID 90983056
CID 158841860
CID 158841860
(1S,4S,6R,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90292815
(1S,4R,6S,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123201513
(1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 46240745
(1S,4R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)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 11388409
4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid
CID 131737631
CID 59990358
CID 59990358

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate (CID 90763415) is ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate is CCOC(=O)C12C[C@H]1C=CCCCCC[C@@H](C(=O)N[C@H](C(=O)NC)C1CCCCC1)NC(=O)N1CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate?
The InChIKey is XXLQPVIOVBAWAA-IQZPNDQHSA-N. The full InChI is InChI=1S/C46H58N6O8/c1-4-59-44(56)46-27-31(46)20-14-6-5-7-15-21-35(41(53)50-40(43(55)47-2)30-18-12-9-13-19-30)49-45(57)52-28-33(25-38(52)42(54)51-46)60-39-26-36(29-16-10-8-11-17-29)48-37-24-32(58-3)22-23-34(37)39/h8,10-11,14,16-17,20,22-24,26,30-31,33,35,38,40H,4-7,9,12-13,15,18-19,21,25,27-28H2,1-3H3,(H,47,55)(H,49,57)(H,50,53)(H,51,54)/t31-,33?,35+,38+,40+,46?/m1/s1.
What are the key properties of ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate?
ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate has a molecular weight of 823.00 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S,14S)-14-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]-19-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,16-dioxo-3,15,17-triazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylate is sourced from PubChem (CID 90763415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).