N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide

C31H39N3O6S — CID 91023982

IUPACN-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide
SMILESNc1ccc([C@@H](O)CNCCON(C(=O)c2ccc(-c3ccccc3)cc2C2CCCC2)S(=O)(=O)CCCO)cc1
InChIInChI=1S/C31H39N3O6S/c32-27-14-11-25(12-15-27)30(36)22-33-17-19-40-34(41(38,39)20-6-18-35)31(37)28-16-13-26(23-7-2-1-3-8-23)21-29(28)24-9-4-5-10-24/h1-3,7-8,11-16,21,24,30,33,35-36H,4-6,9-10,17-20,22,32H2/t30-/m0/s1
InChIKeyFAHXJPQZBAPCBC-PMERELPUSA-N
MW581.74 g/mol
LogP4.00
Rot. Bonds14

About N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide

N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide (PubChem CID 91023982) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide
PubChem CID91023982
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC NameN-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide
SMILESNc1ccc([C@@H](O)CNCCON(C(=O)c2ccc(-c3ccccc3)cc2C2CCCC2)S(=O)(=O)CCCO)cc1
InChIInChI=1S/C31H39N3O6S/c32-27-14-11-25(12-15-27)30(36)22-33-17-19-40-34(41(38,39)20-6-18-35)31(37)28-16-13-26(23-7-2-1-3-8-23)21-29(28)24-9-4-5-10-24/h1-3,7-8,11-16,21,24,30,33,35-36H,4-6,9-10,17-20,22,32H2/t30-/m0/s1
InChIKeyFAHXJPQZBAPCBC-PMERELPUSA-N
XLogP4.00
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide?
The IUPAC name of N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide (CID 91023982) is N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide.
What is the SMILES notation for N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide?
The canonical SMILES for N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide is Nc1ccc([C@@H](O)CNCCON(C(=O)c2ccc(-c3ccccc3)cc2C2CCCC2)S(=O)(=O)CCCO)cc1.
What is the InChIKey of N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide?
The InChIKey is FAHXJPQZBAPCBC-PMERELPUSA-N. The full InChI is InChI=1S/C31H39N3O6S/c32-27-14-11-25(12-15-27)30(36)22-33-17-19-40-34(41(38,39)20-6-18-35)31(37)28-16-13-26(23-7-2-1-3-8-23)21-29(28)24-9-4-5-10-24/h1-3,7-8,11-16,21,24,30,33,35-36H,4-6,9-10,17-20,22,32H2/t30-/m0/s1.
What are the key properties of N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide?
N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide has a molecular weight of 581.74 g/mol, XLogP of 4.00, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide is sourced from PubChem (CID 91023982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).