3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide

C38H46N4O6S — CID 59569945

IUPAC3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
SMILESCOc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3C)cc(N(C)S(C)(=O)=O)c2)c1
InChIInChI=1S/C38H46N4O6S/c1-25-13-10-11-18-34(25)27(3)40-37(44)30-20-31(22-32(21-30)42(4)49(6,46)47)38(45)41-35(19-28-14-8-7-9-15-28)36(43)24-39-26(2)29-16-12-17-33(23-29)48-5/h7-18,20-23,26-27,35-36,39,43H,19,24H2,1-6H3,(H,40,44)(H,41,45)/t26-,27?,35+,36-/m1/s1
InChIKeyZVWUMWBBEZKKCF-KYCZESLQSA-N
MW686.88 g/mol
LogP4.94
Rot. Bonds15

About 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 59569945) has the molecular formula C38H46N4O6S and a molecular weight of 686.88 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
PubChem CID59569945
Molecular FormulaC38H46N4O6S
Molecular Weight686.88 g/mol
Exact Mass686.31
IUPAC Name3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
SMILESCOc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3C)cc(N(C)S(C)(=O)=O)c2)c1
InChIInChI=1S/C38H46N4O6S/c1-25-13-10-11-18-34(25)27(3)40-37(44)30-20-31(22-32(21-30)42(4)49(6,46)47)38(45)41-35(19-28-14-8-7-9-15-28)36(43)24-39-26(2)29-16-12-17-33(23-29)48-5/h7-18,20-23,26-27,35-36,39,43H,19,24H2,1-6H3,(H,40,44)(H,41,45)/t26-,27?,35+,36-/m1/s1
InChIKeyZVWUMWBBEZKKCF-KYCZESLQSA-N
XLogP4.94
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.88
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59570046
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 59570030
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 25175539
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569998
3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 143921984
3-N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopentyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136897
3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68961965
methyl 3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-methoxybenzoate
CID 59569987
5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68669733
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 59569797
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59570130

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide (CID 59569945) is 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide is COc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3C)cc(N(C)S(C)(=O)=O)c2)c1.
What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is ZVWUMWBBEZKKCF-KYCZESLQSA-N. The full InChI is InChI=1S/C38H46N4O6S/c1-25-13-10-11-18-34(25)27(3)40-37(44)30-20-31(22-32(21-30)42(4)49(6,46)47)38(45)41-35(19-28-14-8-7-9-15-28)36(43)24-39-26(2)29-16-12-17-33(23-29)48-5/h7-18,20-23,26-27,35-36,39,43H,19,24H2,1-6H3,(H,40,44)(H,41,45)/t26-,27?,35+,36-/m1/s1.
What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 686.88 g/mol, XLogP of 4.94, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).