2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid

C40H43N5O7 — CID 136867199

IUPAC2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(C(Nc2ccn(CC(=O)N(CC/N=C(\C)C3=C(O)CC(C)(C)CC3=O)CC(=O)O)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H43N5O7/c1-27(37-32(46)23-39(2,3)24-33(37)47)41-20-22-44(26-36(49)50)35(48)25-45-21-19-34(42-38(45)51)43-40(28-11-7-5-8-12-28,29-13-9-6-10-14-29)30-15-17-31(52-4)18-16-30/h5-19,21,46H,20,22-26H2,1-4H3,(H,49,50)(H,42,43,51)/b41-27+
InChIKeyBVHOSWDWCLVEQE-GLNSOGGISA-N
MW705.81 g/mol
LogP5.23
Rot. Bonds14

About 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid

2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid (PubChem CID 136867199) has the molecular formula C40H43N5O7 and a molecular weight of 705.81 g/mol. Its IUPAC name is 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
PubChem CID136867199
Molecular FormulaC40H43N5O7
Molecular Weight705.81 g/mol
Exact Mass705.32
IUPAC Name2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(C(Nc2ccn(CC(=O)N(CC/N=C(\C)C3=C(O)CC(C)(C)CC3=O)CC(=O)O)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H43N5O7/c1-27(37-32(46)23-39(2,3)24-33(37)47)41-20-22-44(26-36(49)50)35(48)25-45-21-19-34(42-38(45)51)43-40(28-11-7-5-8-12-28,29-13-9-6-10-14-29)30-15-17-31(52-4)18-16-30/h5-19,21,46H,20,22-26H2,1-4H3,(H,49,50)(H,42,43,51)/b41-27+
InChIKeyBVHOSWDWCLVEQE-GLNSOGGISA-N
XLogP5.23
TPSA163.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
CID 11028908
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid
CID 10940516
2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid
CID 136738684
1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 139505469
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid
CID 101196623
[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 90429188
[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
CID 134359679
methyl 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 15341977
benzyl N-[1-[2-[2-aminoethyl(2-oxopropyl)amino]-2-oxoethyl]-2-oxopyrimidin-4-yl]carbamate
CID 71201669
2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136674942
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 11803320

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid (CID 136867199) is 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid is COc1ccc(C(Nc2ccn(CC(=O)N(CC/N=C(\C)C3=C(O)CC(C)(C)CC3=O)CC(=O)O)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid?
The InChIKey is BVHOSWDWCLVEQE-GLNSOGGISA-N. The full InChI is InChI=1S/C40H43N5O7/c1-27(37-32(46)23-39(2,3)24-33(37)47)41-20-22-44(26-36(49)50)35(48)25-45-21-19-34(42-38(45)51)43-40(28-11-7-5-8-12-28,29-13-9-6-10-14-29)30-15-17-31(52-4)18-16-30/h5-19,21,46H,20,22-26H2,1-4H3,(H,49,50)(H,42,43,51)/b41-27+.
What are the key properties of 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid?
2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid has a molecular weight of 705.81 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 136867199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).