N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide

C50H54N4O8S2 — CID 21438084

IUPACN-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)CN(CCCCN(CC(=O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)Cc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C50H54N4O8S2/c1-63(57,58)51-45-31-43(25-27-49(45)61-37-41-21-11-5-12-22-41)47(55)35-53(33-39-17-7-3-8-18-39)29-15-16-30-54(34-40-19-9-4-10-20-40)36-48(56)44-26-28-50(46(32-44)52-64(2,59)60)62-38-42-23-13-6-14-24-42/h3-14,17-28,31-32,51-52H,15-16,29-30,33-38H2,1-2H3
InChIKeyOQEJSLCDTAYWBU-UHFFFAOYSA-N
MW903.14 g/mol
LogP8.44
Rot. Bonds25

About N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 21438084) has the molecular formula C50H54N4O8S2 and a molecular weight of 903.14 g/mol. Its IUPAC name is N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
PubChem CID21438084
Molecular FormulaC50H54N4O8S2
Molecular Weight903.14 g/mol
Exact Mass902.34
IUPAC NameN-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)CN(CCCCN(CC(=O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)Cc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C50H54N4O8S2/c1-63(57,58)51-45-31-43(25-27-49(45)61-37-41-21-11-5-12-22-41)47(55)35-53(33-39-17-7-3-8-18-39)29-15-16-30-54(34-40-19-9-4-10-20-40)36-48(56)44-26-28-50(46(32-44)52-64(2,59)60)62-38-42-23-13-6-14-24-42/h3-14,17-28,31-32,51-52H,15-16,29-30,33-38H2,1-2H3
InChIKeyOQEJSLCDTAYWBU-UHFFFAOYSA-N
XLogP8.44
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.14
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide with MolForge

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Related Compounds

4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene
CID 18615102
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
CID 87937653
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea
CID 125287928
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
3-(methanesulfonamido)-4-propoxybenzoic acid
CID 110504278
1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
CID 21435486
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
2-[3-(dimethylsulfamoylamino)-4-phenylmethoxybenzoyl]pyridine
CID 54319481
N-benzyl-N-[2-(diethylamino)ethyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 60591541
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide (CID 21438084) is N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(=O)CN(CCCCN(CC(=O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)Cc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The InChIKey is OQEJSLCDTAYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O8S2/c1-63(57,58)51-45-31-43(25-27-49(45)61-37-41-21-11-5-12-22-41)47(55)35-53(33-39-17-7-3-8-18-39)29-15-16-30-54(34-40-19-9-4-10-20-40)36-48(56)44-26-28-50(46(32-44)52-64(2,59)60)62-38-42-23-13-6-14-24-42/h3-14,17-28,31-32,51-52H,15-16,29-30,33-38H2,1-2H3.
What are the key properties of N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide?
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 903.14 g/mol, XLogP of 8.44, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 21438084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).