[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

C31H37N3O7S — CID 69104045

IUPAC[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCN(C[C@@H](O)c3cccc(N)c3)C(=O)O)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H37N3O7S/c1-42(39,40)33-30(36)27-15-14-23(19-29(27)41-26-8-3-2-4-9-26)22-12-10-21(11-13-22)16-17-34(31(37)38)20-28(35)24-6-5-7-25(32)18-24/h5-7,10-15,18-19,26,28,35H,2-4,8-9,16-17,20,32H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1
InChIKeyFOVIZSPZLYIJFE-MUUNZHRXSA-N
MW595.72 g/mol
LogP4.59
Rot. Bonds11

About [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 69104045) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
PubChem CID69104045
Molecular FormulaC31H37N3O7S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Name[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCN(C[C@@H](O)c3cccc(N)c3)C(=O)O)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H37N3O7S/c1-42(39,40)33-30(36)27-15-14-23(19-29(27)41-26-8-3-2-4-9-26)22-12-10-21(11-13-22)16-17-34(31(37)38)20-28(35)24-6-5-7-25(32)18-24/h5-7,10-15,18-19,26,28,35H,2-4,8-9,16-17,20,32H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1
InChIKeyFOVIZSPZLYIJFE-MUUNZHRXSA-N
XLogP4.59
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The IUPAC name of [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (CID 69104045) is [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCN(C[C@@H](O)c3cccc(N)c3)C(=O)O)cc2)cc1OC1CCCCC1.
What is the InChIKey of [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The InChIKey is FOVIZSPZLYIJFE-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-42(39,40)33-30(36)27-15-14-23(19-29(27)41-26-8-3-2-4-9-26)22-12-10-21(11-13-22)16-17-34(31(37)38)20-28(35)24-6-5-7-25(32)18-24/h5-7,10-15,18-19,26,28,35H,2-4,8-9,16-17,20,32H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1.
What are the key properties of [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 595.72 g/mol, XLogP of 4.59, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69104045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).