(9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane

C105H153ClN12O20S4 — CID 163556507

IUPAC(9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane
SMILESC.C.CCC(=O)CCCCC[C@H](N)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cc(OC)c2ccccc2n1.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1.COc1cc(C(=O)CCl)nc2ccccc12.S.S.S.S
InChIInChI=1S/C27H36N4O4.C27H36N2O7.C22H28N4O2.C15H27NO5.C12H10ClNO2.2CH4.4H2S/c1-6-18(32)12-8-7-9-15-21(31-26(33)35-27(2,3)4)25-28-17-23(30-25)22-16-24(34-5)19-13-10-11-14-20(19)29-22;1-6-18(30)12-8-7-9-15-21(29-26(33)36-27(2,3)4)25(32)35-17-23(31)22-16-24(34-5)19-13-10-11-14-20(19)28-22;1-3-15(27)9-5-4-6-11-17(23)22-24-14-20(26-22)19-13-21(28-2)16-10-7-8-12-18(16)25-19;1-5-11(17)9-7-6-8-10-12(13(18)19)16-14(20)21-15(2,3)4;1-16-12-6-10(11(15)7-13)14-9-5-3-2-4-8(9)12;;;;;;/h10-11,13-14,16-17,21H,6-9,12,15H2,1-5H3,(H,28,30)(H,31,33);10-11,13-14,16,21H,6-9,12,15,17H2,1-5H3,(H,29,33);7-8,10,12-14,17H,3-6,9,11,23H2,1-2H3,(H,24,26);12H,5-10H2,1-4H3,(H,16,20)(H,18,19);2-6H,7H2,1H3;2*1H4;4*1H2/t2*21-;17-;12-;;;;;;;/m0000......./s1
InChIKeyFNNFKBURYQTDAJ-SBQOXQQUSA-N
MW2067.16 g/mol
LogP22.77
Rot. Bonds46

About (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane

(9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane (PubChem CID 163556507) has the molecular formula C105H153ClN12O20S4 and a molecular weight of 2067.16 g/mol. Its IUPAC name is (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane.

Molecular Properties

Compound Name(9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane
PubChem CID163556507
Molecular FormulaC105H153ClN12O20S4
Molecular Weight2067.16 g/mol
Exact Mass2064.99
IUPAC Name(9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane
SMILESC.C.CCC(=O)CCCCC[C@H](N)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cc(OC)c2ccccc2n1.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1.COc1cc(C(=O)CCl)nc2ccccc12.S.S.S.S
InChIInChI=1S/C27H36N4O4.C27H36N2O7.C22H28N4O2.C15H27NO5.C12H10ClNO2.2CH4.4H2S/c1-6-18(32)12-8-7-9-15-21(31-26(33)35-27(2,3)4)25-28-17-23(30-25)22-16-24(34-5)19-13-10-11-14-20(19)29-22;1-6-18(30)12-8-7-9-15-21(29-26(33)36-27(2,3)4)25(32)35-17-23(31)22-16-24(34-5)19-13-10-11-14-20(19)28-22;1-3-15(27)9-5-4-6-11-17(23)22-24-14-20(26-22)19-13-21(28-2)16-10-7-8-12-18(16)25-19;1-5-11(17)9-7-6-8-10-12(13(18)19)16-14(20)21-15(2,3)4;1-16-12-6-10(11(15)7-13)14-9-5-3-2-4-8(9)12;;;;;;/h10-11,13-14,16-17,21H,6-9,12,15H2,1-5H3,(H,28,30)(H,31,33);10-11,13-14,16,21H,6-9,12,15,17H2,1-5H3,(H,29,33);7-8,10,12-14,17H,3-6,9,11,23H2,1-2H3,(H,24,26);12H,5-10H2,1-4H3,(H,16,20)(H,18,19);2-6H,7H2,1H3;2*1H4;4*1H2/t2*21-;17-;12-;;;;;;;/m0000......./s1
InChIKeyFNNFKBURYQTDAJ-SBQOXQQUSA-N
XLogP22.77
TPSA452.87 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002067.16
LogP ≤ 522.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 4-(phenylmethoxycarbonylamino)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-aminopiperidine-1,2-dicarboxylate;2-hydroxy-1-(2-methoxyquinolin-3-yl)ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidine-2-carboxylic acid
CID 161017624

Frequently Asked Questions

What is the IUPAC name of (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane?
The IUPAC name of (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane (CID 163556507) is (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane.
What is the SMILES notation for (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane?
The canonical SMILES for (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane is C.C.CCC(=O)CCCCC[C@H](N)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cc(OC)c2ccccc2n1.CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1.COc1cc(C(=O)CCl)nc2ccccc12.S.S.S.S.
What is the InChIKey of (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane?
The InChIKey is FNNFKBURYQTDAJ-SBQOXQQUSA-N. The full InChI is InChI=1S/C27H36N4O4.C27H36N2O7.C22H28N4O2.C15H27NO5.C12H10ClNO2.2CH4.4H2S/c1-6-18(32)12-8-7-9-15-21(31-26(33)35-27(2,3)4)25-28-17-23(30-25)22-16-24(34-5)19-13-10-11-14-20(19)29-22;1-6-18(30)12-8-7-9-15-21(29-26(33)36-27(2,3)4)25(32)35-17-23(31)22-16-24(34-5)19-13-10-11-14-20(19)28-22;1-3-15(27)9-5-4-6-11-17(23)22-24-14-20(26-22)19-13-21(28-2)16-10-7-8-12-18(16)25-19;1-5-11(17)9-7-6-8-10-12(13(18)19)16-14(20)21-15(2,3)4;1-16-12-6-10(11(15)7-13)14-9-5-3-2-4-8(9)12;;;;;;/h10-11,13-14,16-17,21H,6-9,12,15H2,1-5H3,(H,28,30)(H,31,33);10-11,13-14,16,21H,6-9,12,15,17H2,1-5H3,(H,29,33);7-8,10,12-14,17H,3-6,9,11,23H2,1-2H3,(H,24,26);12H,5-10H2,1-4H3,(H,16,20)(H,18,19);2-6H,7H2,1H3;2*1H4;4*1H2/t2*21-;17-;12-;;;;;;;/m0000......./s1.
What are the key properties of (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane?
(9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane has a molecular weight of 2067.16 g/mol, XLogP of 22.77, 46 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-amino-9-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]nonan-3-one;tert-butyl N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamate;2-chloro-1-(4-methoxyquinolin-2-yl)ethanone;methane;[2-(4-methoxyquinolin-2-yl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid;sulfane is sourced from PubChem (CID 163556507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).