[4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate

C25H33N3O7S — CID 89145483

IUPAC[4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](CO)Cc2ccc(OC(=O)N(C)CCO)cc2)cc1
InChIInChI=1S/C25H33N3O7S/c1-18-5-11-22(12-6-18)36(33,34)28-13-3-4-23(28)24(31)26-20(17-30)16-19-7-9-21(10-8-19)35-25(32)27(2)14-15-29/h5-12,20,23,29-30H,3-4,13-17H2,1-2H3,(H,26,31)/t20-,23-/m0/s1
InChIKeyJWTBJXANQQPMKX-REWPJTCUSA-N
MW519.62 g/mol
LogP1.29
Rot. Bonds10

About [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate

[4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate (PubChem CID 89145483) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate
PubChem CID89145483
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name[4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](CO)Cc2ccc(OC(=O)N(C)CCO)cc2)cc1
InChIInChI=1S/C25H33N3O7S/c1-18-5-11-22(12-6-18)36(33,34)28-13-3-4-23(28)24(31)26-20(17-30)16-19-7-9-21(10-8-19)35-25(32)27(2)14-15-29/h5-12,20,23,29-30H,3-4,13-17H2,1-2H3,(H,26,31)/t20-,23-/m0/s1
InChIKeyJWTBJXANQQPMKX-REWPJTCUSA-N
XLogP1.29
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
CID 22901189
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
CID 18338274
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622
2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate
CID 157071498
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 18338238
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 10349008
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate?
The IUPAC name of [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate (CID 89145483) is [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate.
What is the SMILES notation for [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate?
The canonical SMILES for [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](CO)Cc2ccc(OC(=O)N(C)CCO)cc2)cc1.
What is the InChIKey of [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate?
The InChIKey is JWTBJXANQQPMKX-REWPJTCUSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-18-5-11-22(12-6-18)36(33,34)28-13-3-4-23(28)24(31)26-20(17-30)16-19-7-9-21(10-8-19)35-25(32)27(2)14-15-29/h5-12,20,23,29-30H,3-4,13-17H2,1-2H3,(H,26,31)/t20-,23-/m0/s1.
What are the key properties of [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate?
[4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate has a molecular weight of 519.62 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate is sourced from PubChem (CID 89145483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).