N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide

C60H85N3O5SSi — CID 86616474

IUPACN-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(C=CCCCCCCCCNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc1OCc1ccccc1)C(C)C
InChIInChI=1S/C60H85N3O5SSi/c1-47(2)63(48(3)4)41-39-54(52-33-25-19-26-34-52)55-42-49(35-37-57(55)66-45-50-29-21-17-22-30-50)28-20-15-13-11-12-14-16-27-40-61-44-59(68-70(9,10)60(5,6)7)53-36-38-58(56(43-53)62-69(8,64)65)67-46-51-31-23-18-24-32-51/h17-26,28-38,42-43,47-48,54,59,61-62H,11-16,27,39-41,44-46H2,1-10H3/t54-,59+/m1/s1
InChIKeyCOHDCCMDNIKJPW-POMHOWBLSA-N
MW988.51 g/mol
LogP14.95
Rot. Bonds30

About N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 86616474) has the molecular formula C60H85N3O5SSi and a molecular weight of 988.51 g/mol. Its IUPAC name is N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide
PubChem CID86616474
Molecular FormulaC60H85N3O5SSi
Molecular Weight988.51 g/mol
Exact Mass987.60
IUPAC NameN-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(C=CCCCCCCCCNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc1OCc1ccccc1)C(C)C
InChIInChI=1S/C60H85N3O5SSi/c1-47(2)63(48(3)4)41-39-54(52-33-25-19-26-34-52)55-42-49(35-37-57(55)66-45-50-29-21-17-22-30-50)28-20-15-13-11-12-14-16-27-40-61-44-59(68-70(9,10)60(5,6)7)53-36-38-58(56(43-53)62-69(8,64)65)67-46-51-31-23-18-24-32-51/h17-26,28-38,42-43,47-48,54,59,61-62H,11-16,27,39-41,44-46H2,1-10H3/t54-,59+/m1/s1
InChIKeyCOHDCCMDNIKJPW-POMHOWBLSA-N
XLogP14.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.51
LogP ≤ 514.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid
CID 69344036
2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid
CID 69288532
4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate
CID 86619705
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 18661070
N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate
CID 86619709
(3R)-3-(5-ethyl-2-phenylmethoxyphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 142644338
N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
CID 87154233
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 15434420
N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
CID 90715370
N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
CID 86649158
(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol
CID 57000314

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide (CID 86616474) is N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide is CC(C)N(CC[C@H](c1ccccc1)c1cc(C=CCCCCCCCCNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc1OCc1ccccc1)C(C)C.
What is the InChIKey of N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The InChIKey is COHDCCMDNIKJPW-POMHOWBLSA-N. The full InChI is InChI=1S/C60H85N3O5SSi/c1-47(2)63(48(3)4)41-39-54(52-33-25-19-26-34-52)55-42-49(35-37-57(55)66-45-50-29-21-17-22-30-50)28-20-15-13-11-12-14-16-27-40-61-44-59(68-70(9,10)60(5,6)7)53-36-38-58(56(43-53)62-69(8,64)65)67-46-51-31-23-18-24-32-51/h17-26,28-38,42-43,47-48,54,59,61-62H,11-16,27,39-41,44-46H2,1-10H3/t54-,59+/m1/s1.
What are the key properties of N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide?
N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 988.51 g/mol, XLogP of 14.95, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 86616474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).