(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

C44H56N2O8S2 — CID 138743767

IUPAC(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
SMILESC=CCC(CC)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)c(COc2ccc(CN(Cc3ccc(OC)cc3)S(=O)(=O)[C@H](CC)CC=C)cc2)c1
InChIInChI=1S/C44H56N2O8S2/c1-8-12-42(10-3)55(47,48)45(29-34-14-21-39(51-5)22-15-34)30-36-18-25-41(26-19-36)54-33-38-28-37(20-27-44(38)53-7)32-46(56(49,50)43(11-4)13-9-2)31-35-16-23-40(52-6)24-17-35/h8-9,14-28,42-43H,1-2,10-13,29-33H2,3-7H3/t42-,43?/m1/s1
InChIKeyKMGLAOJOKLOQNR-YXOISFJGSA-N
MW805.07 g/mol
LogP8.66
Rot. Bonds24

About (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

(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 (PubChem CID 138743767) has the molecular formula C44H56N2O8S2 and a molecular weight of 805.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138743767
Molecular FormulaC44H56N2O8S2
Molecular Weight805.07 g/mol
Exact Mass804.35
IUPAC Name(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
SMILESC=CCC(CC)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)c(COc2ccc(CN(Cc3ccc(OC)cc3)S(=O)(=O)[C@H](CC)CC=C)cc2)c1
InChIInChI=1S/C44H56N2O8S2/c1-8-12-42(10-3)55(47,48)45(29-34-14-21-39(51-5)22-15-34)30-36-18-25-41(26-19-36)54-33-38-28-37(20-27-44(38)53-7)32-46(56(49,50)43(11-4)13-9-2)31-35-16-23-40(52-6)24-17-35/h8-9,14-28,42-43H,1-2,10-13,29-33H2,3-7H3/t42-,43?/m1/s1
InChIKeyKMGLAOJOKLOQNR-YXOISFJGSA-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 (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 with MolForge

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Related Compounds

(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
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(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
(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-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide
CID 158198081
(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
(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903556
methyl (2R)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate;methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate
CID 158126674
(2R,3R)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903663
N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
CID 170936388
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118929228
(4R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methyloct-7-ene-4-sulfonamide
CID 130367372

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC(CC)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)c(COc2ccc(CN(Cc3ccc(OC)cc3)S(=O)(=O)[C@H](CC)CC=C)cc2)c1.
What is the InChIKey of (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?
The InChIKey is KMGLAOJOKLOQNR-YXOISFJGSA-N. The full InChI is InChI=1S/C44H56N2O8S2/c1-8-12-42(10-3)55(47,48)45(29-34-14-21-39(51-5)22-15-34)30-36-18-25-41(26-19-36)54-33-38-28-37(20-27-44(38)53-7)32-46(56(49,50)43(11-4)13-9-2)31-35-16-23-40(52-6)24-17-35/h8-9,14-28,42-43H,1-2,10-13,29-33H2,3-7H3/t42-,43?/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 138743767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).