1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C36H48N4O5 — CID 118797803

IUPAC1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C(=O)NCC(C)C)C(C)O)cc(C(=O)N(C)C(C)c2ccccc2)c1
InChIInChI=1S/C36H48N4O5/c1-23(2)21-38-35(44)33(26(5)41)37-22-32(42)31(19-27-13-9-7-10-14-27)39-34(43)29-17-24(3)18-30(20-29)36(45)40(6)25(4)28-15-11-8-12-16-28/h7-18,20,23,25-26,31-33,37,41-42H,19,21-22H2,1-6H3,(H,38,44)(H,39,43)
InChIKeyZKMCMCMWGYTFGC-UHFFFAOYSA-N
MW616.80 g/mol
LogP3.64
Rot. Bonds15

About 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide

1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 118797803) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
PubChem CID118797803
Molecular FormulaC36H48N4O5
Molecular Weight616.80 g/mol
Exact Mass616.36
IUPAC Name1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C(=O)NCC(C)C)C(C)O)cc(C(=O)N(C)C(C)c2ccccc2)c1
InChIInChI=1S/C36H48N4O5/c1-23(2)21-38-35(44)33(26(5)41)37-22-32(42)31(19-27-13-9-7-10-14-27)39-34(43)29-17-24(3)18-30(20-29)36(45)40(6)25(4)28-15-11-8-12-16-28/h7-18,20,23,25-26,31-33,37,41-42H,19,21-22H2,1-6H3,(H,38,44)(H,39,43)
InChIKeyZKMCMCMWGYTFGC-UHFFFAOYSA-N
XLogP3.64
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.80
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 132549538
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
1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155137384
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
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
3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68671443
3-N-[(2S)-1-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46218713
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
CID 69359435
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
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611406
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
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608182

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 118797803) is 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C(=O)NCC(C)C)C(C)O)cc(C(=O)N(C)C(C)c2ccccc2)c1.
What is the InChIKey of 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The InChIKey is ZKMCMCMWGYTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-23(2)21-38-35(44)33(26(5)41)37-22-32(42)31(19-27-13-9-7-10-14-27)39-34(43)29-17-24(3)18-30(20-29)36(45)40(6)25(4)28-15-11-8-12-16-28/h7-18,20,23,25-26,31-33,37,41-42H,19,21-22H2,1-6H3,(H,38,44)(H,39,43).
What are the key properties of 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 616.80 g/mol, XLogP of 3.64, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 118797803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).