(2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide

C44H56N2O8S2 — CID 138744204

IUPAC(2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide
SMILESC=CCC[C@@H](C)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OCc2cc(CN(Cc3ccc(OC)cc3)S(=O)(=O)[C@@H](C)CCC=C)ccc2OC)cc1
InChIInChI=1S/C44H56N2O8S2/c1-8-10-12-34(3)55(47,48)45(29-36-14-21-41(51-5)22-15-36)30-38-18-25-43(26-19-38)54-33-40-28-39(20-27-44(40)53-7)32-46(56(49,50)35(4)13-11-9-2)31-37-16-23-42(52-6)24-17-37/h8-9,14-28,34-35H,1-2,10-13,29-33H2,3-7H3/t34-,35+/m1/s1
InChIKeyGFRLDCXYWRHKHJ-GPOMZPHUSA-N
MW805.07 g/mol
LogP8.66
Rot. Bonds24

About (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide

(2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide (PubChem CID 138744204) has the molecular formula C44H56N2O8S2 and a molecular weight of 805.07 g/mol. Its IUPAC name is (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide.

Molecular Properties

Compound Name(2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide
PubChem CID138744204
Molecular FormulaC44H56N2O8S2
Molecular Weight805.07 g/mol
Exact Mass804.35
IUPAC Name(2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide
SMILESC=CCC[C@@H](C)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OCc2cc(CN(Cc3ccc(OC)cc3)S(=O)(=O)[C@@H](C)CCC=C)ccc2OC)cc1
InChIInChI=1S/C44H56N2O8S2/c1-8-10-12-34(3)55(47,48)45(29-36-14-21-41(51-5)22-15-36)30-38-18-25-43(26-19-38)54-33-40-28-39(20-27-44(40)53-7)32-46(56(49,50)35(4)13-11-9-2)31-37-16-23-42(52-6)24-17-37/h8-9,14-28,34-35H,1-2,10-13,29-33H2,3-7H3/t34-,35+/m1/s1
InChIKeyGFRLDCXYWRHKHJ-GPOMZPHUSA-N
XLogP8.66
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.07
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide with MolForge

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Related Compounds

(3R)-N-[[4-[[5-[[[(3S)-hex-5-en-3-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-3-sulfonamide
CID 138743767
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylhept-6-ene-3-sulfonamide
CID 130367829
(4R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methyloct-7-ene-4-sulfonamide
CID 130367372
N,N-bis[(4-methoxyphenyl)methyl]-1-pyridin-2-ylpent-4-ene-1-sulfonamide
CID 130367308
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-pyridin-2-ylhex-5-ene-2-sulfonamide
CID 130367447
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
(3R,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide;(3S,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide
CID 158176703
(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide
CID 166665248
1-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]propan-2-amine
CID 170864749
(2R)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide;(2S)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide
CID 159970281

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide?
The IUPAC name of (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide (CID 138744204) is (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide.
What is the SMILES notation for (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide?
The canonical SMILES for (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide is C=CCC[C@@H](C)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OCc2cc(CN(Cc3ccc(OC)cc3)S(=O)(=O)[C@@H](C)CCC=C)ccc2OC)cc1.
What is the InChIKey of (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide?
The InChIKey is GFRLDCXYWRHKHJ-GPOMZPHUSA-N. The full InChI is InChI=1S/C44H56N2O8S2/c1-8-10-12-34(3)55(47,48)45(29-36-14-21-41(51-5)22-15-36)30-38-18-25-43(26-19-38)54-33-40-28-39(20-27-44(40)53-7)32-46(56(49,50)35(4)13-11-9-2)31-37-16-23-42(52-6)24-17-37/h8-9,14-28,34-35H,1-2,10-13,29-33H2,3-7H3/t34-,35+/m1/s1.
What are the key properties of (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide?
(2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide has a molecular weight of 805.07 g/mol, XLogP of 8.66, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-[[5-[[[(2S)-hex-5-en-2-yl]sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-methoxyphenyl]methoxy]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]hex-5-ene-2-sulfonamide is sourced from PubChem (CID 138744204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).