N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide

C44H68N4O6S — CID 54586986

IUPACN-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)CCCCCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
InChIInChI=1S/C44H68N4O6S/c1-33(2)48(34(3)4)29-26-38(36-19-13-12-14-20-36)39-30-35(22-24-41(39)49)18-17-28-46-44(52)21-15-10-8-6-7-9-11-16-27-45-32-43(51)37-23-25-42(50)40(31-37)47-55(5,53)54/h12-14,19-20,22-25,30-31,33-34,38,43,45,47,49-51H,6-11,15-18,21,26-29,32H2,1-5H3,(H,46,52)/t38-,43+/m1/s1
InChIKeyBVIPNQBYJXNDMC-HIJQYJRJSA-N
MW781.12 g/mol
LogP7.99
Rot. Bonds27

About N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide

N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide (PubChem CID 54586986) has the molecular formula C44H68N4O6S and a molecular weight of 781.12 g/mol. Its IUPAC name is N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide.

Molecular Properties

Compound NameN-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide
PubChem CID54586986
Molecular FormulaC44H68N4O6S
Molecular Weight781.12 g/mol
Exact Mass780.49
IUPAC NameN-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)CCCCCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
InChIInChI=1S/C44H68N4O6S/c1-33(2)48(34(3)4)29-26-38(36-19-13-12-14-20-36)39-30-35(22-24-41(39)49)18-17-28-46-44(52)21-15-10-8-6-7-9-11-16-27-45-32-43(51)37-23-25-42(50)40(31-37)47-55(5,53)54/h12-14,19-20,22-25,30-31,33-34,38,43,45,47,49-51H,6-11,15-18,21,26-29,32H2,1-5H3,(H,46,52)/t38-,43+/m1/s1
InChIKeyBVIPNQBYJXNDMC-HIJQYJRJSA-N
XLogP7.99
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.12
LogP ≤ 57.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
CID 69288808
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol
CID 24876408
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214
3-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propanenitrile
CID 18357318
N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 69330076
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69102642
[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate
CID 67922997
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(propan-2-yloxymethyl)phenol
CID 22735213
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 11577727
N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide
CID 11563063

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide?
The IUPAC name of N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide (CID 54586986) is N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide.
What is the SMILES notation for N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide?
The canonical SMILES for N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide is CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)CCCCCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C.
What is the InChIKey of N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide?
The InChIKey is BVIPNQBYJXNDMC-HIJQYJRJSA-N. The full InChI is InChI=1S/C44H68N4O6S/c1-33(2)48(34(3)4)29-26-38(36-19-13-12-14-20-36)39-30-35(22-24-41(39)49)18-17-28-46-44(52)21-15-10-8-6-7-9-11-16-27-45-32-43(51)37-23-25-42(50)40(31-37)47-55(5,53)54/h12-14,19-20,22-25,30-31,33-34,38,43,45,47,49-51H,6-11,15-18,21,26-29,32H2,1-5H3,(H,46,52)/t38-,43+/m1/s1.
What are the key properties of N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide?
N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide has a molecular weight of 781.12 g/mol, XLogP of 7.99, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide is sourced from PubChem (CID 54586986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).