1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide

C42H42N4O6 — CID 122647174

IUPAC1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C42H42N4O6/c1-45(33-19-23-35(51-3)24-20-33)41(49)37(27-29-11-7-5-8-12-29)43-39(47)31-15-17-32(18-16-31)40(48)44-38(28-30-13-9-6-10-14-30)42(50)46(2)34-21-25-36(52-4)26-22-34/h5-26,37-38H,27-28H2,1-4H3,(H,43,47)(H,44,48)/t37-,38-/m0/s1
InChIKeyYIRKIEBOTVFHAA-UWXQCODUSA-N
MW698.82 g/mol
LogP5.71
Rot. Bonds14

About 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 122647174) has the molecular formula C42H42N4O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
PubChem CID122647174
Molecular FormulaC42H42N4O6
Molecular Weight698.82 g/mol
Exact Mass698.31
IUPAC Name1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C42H42N4O6/c1-45(33-19-23-35(51-3)24-20-33)41(49)37(27-29-11-7-5-8-12-29)43-39(47)31-15-17-32(18-16-31)40(48)44-38(28-30-13-9-6-10-14-30)42(50)46(2)34-21-25-36(52-4)26-22-34/h5-26,37-38H,27-28H2,1-4H3,(H,43,47)(H,44,48)/t37-,38-/m0/s1
InChIKeyYIRKIEBOTVFHAA-UWXQCODUSA-N
XLogP5.71
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
5-N-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3,5-dicarboxamide
CID 145176101
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen
CID 145175380
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
N-[1-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42891198

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide (CID 122647174) is 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is YIRKIEBOTVFHAA-UWXQCODUSA-N. The full InChI is InChI=1S/C42H42N4O6/c1-45(33-19-23-35(51-3)24-20-33)41(49)37(27-29-11-7-5-8-12-29)43-39(47)31-15-17-32(18-16-31)40(48)44-38(28-30-13-9-6-10-14-30)42(50)46(2)34-21-25-36(52-4)26-22-34/h5-26,37-38H,27-28H2,1-4H3,(H,43,47)(H,44,48)/t37-,38-/m0/s1.
What are the key properties of 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 698.82 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 122647174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).