(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

C44H54N6O8 — CID 90990765

IUPAC(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
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CCCCCC=C[C@@H]2CC2(C(=O)O)NC(=O)[C@@H]2CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)N1)C1CCCCC1
InChIInChI=1S/C44H54N6O8/c1-45-41(53)38(28-16-10-7-11-17-28)48-39(51)33-19-13-5-3-4-12-18-29-25-44(29,42(54)55)49-40(52)36-23-31(26-50(36)43(56)47-33)58-37-24-34(27-14-8-6-9-15-27)46-35-22-30(57-2)20-21-32(35)37/h6,8-9,12,14-15,18,20-22,24,28-29,31,33,36,38H,3-5,7,10-11,13,16-17,19,23,25-26H2,1-2H3,(H,45,53)(H,47,56)(H,48,51)(H,49,52)(H,54,55)/t29-,31?,33+,36+,38+,44?/m1/s1
InChIKeyPXZVMNWGOOWZPB-FWHGDTJJSA-N
MW794.95 g/mol
LogP5.10
Rot. Bonds9

About (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

(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 (PubChem CID 90990765) has the molecular formula C44H54N6O8 and a molecular weight of 794.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90990765
Molecular FormulaC44H54N6O8
Molecular Weight794.95 g/mol
Exact Mass794.40
IUPAC Name(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
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CCCCCC=C[C@@H]2CC2(C(=O)O)NC(=O)[C@@H]2CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)N1)C1CCCCC1
InChIInChI=1S/C44H54N6O8/c1-45-41(53)38(28-16-10-7-11-17-28)48-39(51)33-19-13-5-3-4-12-18-29-25-44(29,42(54)55)49-40(52)36-23-31(26-50(36)43(56)47-33)58-37-24-34(27-14-8-6-9-15-27)46-35-22-30(57-2)20-21-32(35)37/h6,8-9,12,14-15,18,20-22,24,28-29,31,33,36,38H,3-5,7,10-11,13,16-17,19,23,25-26H2,1-2H3,(H,45,53)(H,47,56)(H,48,51)(H,49,52)(H,54,55)/t29-,31?,33+,36+,38+,44?/m1/s1
InChIKeyPXZVMNWGOOWZPB-FWHGDTJJSA-N
XLogP5.10
TPSA188.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
CID 90983056
CID 90983056
(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
(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,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59990399
CID 158841860
CID 158841860
(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59005318
(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 59990358
CID 59990358
(7Z)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67405397
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H](NC(=O)[C@@H]1CCCCCC=C[C@@H]2CC2(C(=O)O)NC(=O)[C@@H]2CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)N1)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is PXZVMNWGOOWZPB-FWHGDTJJSA-N. The full InChI is InChI=1S/C44H54N6O8/c1-45-41(53)38(28-16-10-7-11-17-28)48-39(51)33-19-13-5-3-4-12-18-29-25-44(29,42(54)55)49-40(52)36-23-31(26-50(36)43(56)47-33)58-37-24-34(27-14-8-6-9-15-27)46-35-22-30(57-2)20-21-32(35)37/h6,8-9,12,14-15,18,20-22,24,28-29,31,33,36,38H,3-5,7,10-11,13,16-17,19,23,25-26H2,1-2H3,(H,45,53)(H,47,56)(H,48,51)(H,49,52)(H,54,55)/t29-,31?,33+,36+,38+,44?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 794.95 g/mol, XLogP of 5.10, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90990765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).