(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide

C40H44N4O6 — CID 122647392

IUPAC(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)/C=C(\C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H44N4O6/c1-28(24-37(45)41-35(26-29-12-8-6-9-13-29)39(47)43(2)31-16-20-33(49-4)21-17-31)25-38(46)42-36(27-30-14-10-7-11-15-30)40(48)44(3)32-18-22-34(50-5)23-19-32/h6-24,35-36H,25-27H2,1-5H3,(H,41,45)(H,42,46)/b28-24+/t35-,36-/m0/s1
InChIKeyKVZQJTYULGPYTK-IWCYHKRBSA-N
MW676.81 g/mol
LogP5.12
Rot. Bonds15

About (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide

(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide (PubChem CID 122647392) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
PubChem CID122647392
Molecular FormulaC40H44N4O6
Molecular Weight676.81 g/mol
Exact Mass676.33
IUPAC Name(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)/C=C(\C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H44N4O6/c1-28(24-37(45)41-35(26-29-12-8-6-9-13-29)39(47)43(2)31-16-20-33(49-4)21-17-31)25-38(46)42-36(27-30-14-10-7-11-15-30)40(48)44(3)32-18-22-34(50-5)23-19-32/h6-24,35-36H,25-27H2,1-5H3,(H,41,45)(H,42,46)/b28-24+/t35-,36-/m0/s1
InChIKeyKVZQJTYULGPYTK-IWCYHKRBSA-N
XLogP5.12
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(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
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
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
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
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen
CID 145175380
(2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 134344906
(2S)-N-(4-methoxyphenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648437
4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 119805944

Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide?
The IUPAC name of (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide (CID 122647392) is (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide.
What is the SMILES notation for (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide?
The canonical SMILES for (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)/C=C(\C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide?
The InChIKey is KVZQJTYULGPYTK-IWCYHKRBSA-N. The full InChI is InChI=1S/C40H44N4O6/c1-28(24-37(45)41-35(26-29-12-8-6-9-13-29)39(47)43(2)31-16-20-33(49-4)21-17-31)25-38(46)42-36(27-30-14-10-7-11-15-30)40(48)44(3)32-18-22-34(50-5)23-19-32/h6-24,35-36H,25-27H2,1-5H3,(H,41,45)(H,42,46)/b28-24+/t35-,36-/m0/s1.
What are the key properties of (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide?
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide has a molecular weight of 676.81 g/mol, XLogP of 5.12, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide is sourced from PubChem (CID 122647392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).