N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

C43H53N3O6S — CID 87899517

IUPACN-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C#CCCOCCCCCCN(Cc2ccccc2)C[C@@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)c1
InChIInChI=1S/C43H53N3O6S/c1-43(2,3)45-53(49,50)39-23-16-22-35(29-39)17-12-15-28-51-27-14-5-4-13-26-46(31-36-18-8-6-9-19-36)32-41(48)38-24-25-42(40(30-38)44-34-47)52-33-37-20-10-7-11-21-37/h6-11,16,18-25,29-30,34,41,45,48H,4-5,13-15,26-28,31-33H2,1-3H3,(H,44,47)/t41-/m1/s1
InChIKeyWGRBBLBWWMXUSW-VQJSHJPSSA-N
MW739.98 g/mol
LogP7.47
Rot. Bonds21

About N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 87899517) has the molecular formula C43H53N3O6S and a molecular weight of 739.98 g/mol. Its IUPAC name is N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
PubChem CID87899517
Molecular FormulaC43H53N3O6S
Molecular Weight739.98 g/mol
Exact Mass739.37
IUPAC NameN-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C#CCCOCCCCCCN(Cc2ccccc2)C[C@@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)c1
InChIInChI=1S/C43H53N3O6S/c1-43(2,3)45-53(49,50)39-23-16-22-35(29-39)17-12-15-28-51-27-14-5-4-13-26-46(31-36-18-8-6-9-19-36)32-41(48)38-24-25-42(40(30-38)44-34-47)52-33-37-20-10-7-11-21-37/h6-11,16,18-25,29-30,34,41,45,48H,4-5,13-15,26-28,31-33H2,1-3H3,(H,44,47)/t41-/m1/s1
InChIKeyWGRBBLBWWMXUSW-VQJSHJPSSA-N
XLogP7.47
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.98
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The IUPAC name of N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide (CID 87899517) is N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide.
What is the SMILES notation for N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The canonical SMILES for N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide is CC(C)(C)NS(=O)(=O)c1cccc(C#CCCOCCCCCCN(Cc2ccccc2)C[C@@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)c1.
What is the InChIKey of N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The InChIKey is WGRBBLBWWMXUSW-VQJSHJPSSA-N. The full InChI is InChI=1S/C43H53N3O6S/c1-43(2,3)45-53(49,50)39-23-16-22-35(29-39)17-12-15-28-51-27-14-5-4-13-26-46(31-36-18-8-6-9-19-36)32-41(48)38-24-25-42(40(30-38)44-34-47)52-33-37-20-10-7-11-21-37/h6-11,16,18-25,29-30,34,41,45,48H,4-5,13-15,26-28,31-33H2,1-3H3,(H,44,47)/t41-/m1/s1.
What are the key properties of N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide has a molecular weight of 739.98 g/mol, XLogP of 7.47, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 87899517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).