[(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium

C29H40N3O6S+ — CID 163726135

IUPAC[(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium
SMILESCOc1cc(N)ccc1CN(C[C@H](O[S+](C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O6S/c1-28(2,3)37-27(35)32(16-18-9-10-19(30)15-23(18)36-7)17-24(38-39(8)29(4,5)6)20-11-13-22(33)26-21(20)12-14-25(34)31-26/h9-15,24H,16-17,30H2,1-8H3,(H-,31,33,34)/p+1/t24-,39?/m0/s1
InChIKeyKVSNJXUYPMKYEK-ONZSSFSLSA-O
MW558.72 g/mol
LogP5.28
Rot. Bonds8

About [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium

[(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium (PubChem CID 163726135) has the molecular formula C29H40N3O6S+ and a molecular weight of 558.72 g/mol. Its IUPAC name is [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium.

Molecular Properties

Compound Name[(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium
PubChem CID163726135
Molecular FormulaC29H40N3O6S+
Molecular Weight558.72 g/mol
Exact Mass558.26
IUPAC Name[(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium
SMILESCOc1cc(N)ccc1CN(C[C@H](O[S+](C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O6S/c1-28(2,3)37-27(35)32(16-18-9-10-19(30)15-23(18)36-7)17-24(38-39(8)29(4,5)6)20-11-13-22(33)26-21(20)12-14-25(34)31-26/h9-15,24H,16-17,30H2,1-8H3,(H-,31,33,34)/p+1/t24-,39?/m0/s1
InChIKeyKVSNJXUYPMKYEK-ONZSSFSLSA-O
XLogP5.28
TPSA127.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium
CID 163984988
4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid
CID 140734542
4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid
CID 140837251
3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 140837229
tert-butyl N-(3-aminopropyl)-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
CID 154636752
tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
CID 145440077
4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylbenzoic acid
CID 134181838
[(1R)-2-[2-[4-(1-hydroxyethenyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-dimethylsilanylium
CID 163511351
8-hydroxy-5-[1-hydroxy-2-[(2-methoxy-4-methylphenyl)methylamino]ethyl]-1H-quinolin-2-one
CID 167055215
tert-butyl N-[[1-(azetidine-3-carbonyl)piperidin-4-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
CID 131749205
5-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 134181837
5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 172753720

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium?
The IUPAC name of [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium (CID 163726135) is [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium.
What is the SMILES notation for [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium?
The canonical SMILES for [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium is COc1cc(N)ccc1CN(C[C@H](O[S+](C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium?
The InChIKey is KVSNJXUYPMKYEK-ONZSSFSLSA-O. The full InChI is InChI=1S/C29H39N3O6S/c1-28(2,3)37-27(35)32(16-18-9-10-19(30)15-23(18)36-7)17-24(38-39(8)29(4,5)6)20-11-13-22(33)26-21(20)12-14-25(34)31-26/h9-15,24H,16-17,30H2,1-8H3,(H-,31,33,34)/p+1/t24-,39?/m0/s1.
What are the key properties of [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium?
[(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium has a molecular weight of 558.72 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(4-amino-2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-tert-butyl-methylsulfanium is sourced from PubChem (CID 163726135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).