(2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide

C43H43N3O7S — CID 70380686

IUPAC(2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@H](C)N(C[C@@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C43H43N3O7S/c1-29(25-30-14-17-34(52-2)18-15-30)45(43(49)38-13-8-24-46(38)54(50,51)35-19-16-32-11-6-7-12-33(32)26-35)27-39(47)36-20-22-40(42-37(36)21-23-41(48)44-42)53-28-31-9-4-3-5-10-31/h3-7,9-12,14-23,26,29,38-39,47H,8,13,24-25,27-28H2,1-2H3,(H,44,48)/t29-,38-,39+/m0/s1
InChIKeyAKBHLXUOBVKJEZ-FJRHIJIQSA-N
MW745.90 g/mol
LogP6.62
Rot. Bonds13

About (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 70380686) has the molecular formula C43H43N3O7S and a molecular weight of 745.90 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID70380686
Molecular FormulaC43H43N3O7S
Molecular Weight745.90 g/mol
Exact Mass745.28
IUPAC Name(2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@H](C)N(C[C@@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C43H43N3O7S/c1-29(25-30-14-17-34(52-2)18-15-30)45(43(49)38-13-8-24-46(38)54(50,51)35-19-16-32-11-6-7-12-33(32)26-35)27-39(47)36-20-22-40(42-37(36)21-23-41(48)44-42)53-28-31-9-4-3-5-10-31/h3-7,9-12,14-23,26,29,38-39,47H,8,13,24-25,27-28H2,1-2H3,(H,44,48)/t29-,38-,39+/m0/s1
InChIKeyAKBHLXUOBVKJEZ-FJRHIJIQSA-N
XLogP6.62
TPSA129.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-naphthalen-2-ylsulfonyl-N,N-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 8779523
5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 175674222
(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 30838799
5-[2-[(2R)-1-(4-methoxyphenyl)propan-2-yl]iminoacetyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 54051299
5-[(1R)-2-[(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 11386205
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)-[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-methylideneazanium
CID 70998527
5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 178027236
(Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane
CID 161032025
5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 159089444
5-[(2R)-1-aminopropan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 164875331
(2R)-1-naphthalen-2-ylsulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 8779363

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 70380686) is (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide is COc1ccc(C[C@H](C)N(C[C@@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is AKBHLXUOBVKJEZ-FJRHIJIQSA-N. The full InChI is InChI=1S/C43H43N3O7S/c1-29(25-30-14-17-34(52-2)18-15-30)45(43(49)38-13-8-24-46(38)54(50,51)35-19-16-32-11-6-7-12-33(32)26-35)27-39(47)36-20-22-40(42-37(36)21-23-41(48)44-42)53-28-31-9-4-3-5-10-31/h3-7,9-12,14-23,26,29,38-39,47H,8,13,24-25,27-28H2,1-2H3,(H,44,48)/t29-,38-,39+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 745.90 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70380686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).