benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate

C68H76N4O10S2 — CID 87181808

IUPACbenzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate
SMILESO=C(NCCCCc1ccc(CCCCN(C[C@@H](O)c2ccc(OCc3ccccc3)c(NS(=O)(=O)CCc3ccccc3)c2)C[C@@H](O)c2ccc(OCc3ccccc3)c(NS(=O)(=O)CCc3ccccc3)c2)cc1)OCc1ccccc1
InChIInChI=1S/C68H76N4O10S2/c73-64(60-36-38-66(80-50-57-26-10-3-11-27-57)62(46-60)70-83(76,77)44-40-53-20-6-1-7-21-53)48-72(43-19-17-25-56-34-32-55(33-35-56)24-16-18-42-69-68(75)82-52-59-30-14-5-15-31-59)49-65(74)61-37-39-67(81-51-58-28-12-4-13-29-58)63(47-61)71-84(78,79)45-41-54-22-8-2-9-23-54/h1-15,20-23,26-39,46-47,64-65,70-71,73-74H,16-19,24-25,40-45,48-52H2,(H,69,75)/t64-,65-/m1/s1
InChIKeyODQHUCXRFYLLSN-WXQUPVAFSA-N
MW1173.51 g/mol
LogP12.15
Rot. Bonds34

About benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate

benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate (PubChem CID 87181808) has the molecular formula C68H76N4O10S2 and a molecular weight of 1173.51 g/mol. Its IUPAC name is benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate
PubChem CID87181808
Molecular FormulaC68H76N4O10S2
Molecular Weight1173.51 g/mol
Exact Mass1172.50
IUPAC Namebenzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate
SMILESO=C(NCCCCc1ccc(CCCCN(C[C@@H](O)c2ccc(OCc3ccccc3)c(NS(=O)(=O)CCc3ccccc3)c2)C[C@@H](O)c2ccc(OCc3ccccc3)c(NS(=O)(=O)CCc3ccccc3)c2)cc1)OCc1ccccc1
InChIInChI=1S/C68H76N4O10S2/c73-64(60-36-38-66(80-50-57-26-10-3-11-27-57)62(46-60)70-83(76,77)44-40-53-20-6-1-7-21-53)48-72(43-19-17-25-56-34-32-55(33-35-56)24-16-18-42-69-68(75)82-52-59-30-14-5-15-31-59)49-65(74)61-37-39-67(81-51-58-28-12-4-13-29-58)63(47-61)71-84(78,79)45-41-54-22-8-2-9-23-54/h1-15,20-23,26-39,46-47,64-65,70-71,73-74H,16-19,24-25,40-45,48-52H2,(H,69,75)/t64-,65-/m1/s1
InChIKeyODQHUCXRFYLLSN-WXQUPVAFSA-N
XLogP12.15
TPSA192.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.51
LogP ≤ 512.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate with MolForge

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Related Compounds

N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide
CID 66823107
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
CID 10393807
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate
CID 66859905
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
N-[5-(2-amino-1-hydroxyethyl)-2-phenylmethoxyphenyl]formamide
CID 126500170

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate (CID 87181808) is benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate is O=C(NCCCCc1ccc(CCCCN(C[C@@H](O)c2ccc(OCc3ccccc3)c(NS(=O)(=O)CCc3ccccc3)c2)C[C@@H](O)c2ccc(OCc3ccccc3)c(NS(=O)(=O)CCc3ccccc3)c2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate?
The InChIKey is ODQHUCXRFYLLSN-WXQUPVAFSA-N. The full InChI is InChI=1S/C68H76N4O10S2/c73-64(60-36-38-66(80-50-57-26-10-3-11-27-57)62(46-60)70-83(76,77)44-40-53-20-6-1-7-21-53)48-72(43-19-17-25-56-34-32-55(33-35-56)24-16-18-42-69-68(75)82-52-59-30-14-5-15-31-59)49-65(74)61-37-39-67(81-51-58-28-12-4-13-29-58)63(47-61)71-84(78,79)45-41-54-22-8-2-9-23-54/h1-15,20-23,26-39,46-47,64-65,70-71,73-74H,16-19,24-25,40-45,48-52H2,(H,69,75)/t64-,65-/m1/s1.
What are the key properties of benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate?
benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate has a molecular weight of 1173.51 g/mol, XLogP of 12.15, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate is sourced from PubChem (CID 87181808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).