2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid

C30H30N4O6 — CID 10940516

IUPAC2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid
SMILESCOc1ccc(C(NCCN(CC(=O)O)C(=O)Cn2ccc(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30N4O6/c1-40-25-14-12-24(13-15-25)30(22-8-4-2-5-9-22,23-10-6-3-7-11-23)31-17-19-33(21-28(37)38)27(36)20-34-18-16-26(35)32-29(34)39/h2-16,18,31H,17,19-21H2,1H3,(H,37,38)(H,32,35,39)
InChIKeyBYBTWCBJFHJIIG-UHFFFAOYSA-N
MW542.59 g/mol
LogP2.04
Rot. Bonds12

About 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid (PubChem CID 10940516) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid
PubChem CID10940516
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid
SMILESCOc1ccc(C(NCCN(CC(=O)O)C(=O)Cn2ccc(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30N4O6/c1-40-25-14-12-24(13-15-25)30(22-8-4-2-5-9-22,23-10-6-3-7-11-23)31-17-19-33(21-28(37)38)27(36)20-34-18-16-26(35)32-29(34)39/h2-16,18,31H,17,19-21H2,1H3,(H,37,38)(H,32,35,39)
InChIKeyBYBTWCBJFHJIIG-UHFFFAOYSA-N
XLogP2.04
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-(2,4-dioxopyrimidin-1-yl)-N-(2-hydroxyethyl)-N-[2-(tritylamino)ethyl]acetamide
CID 25266093
methyl 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 15341977
2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136674942
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-ethylamino]acetic acid
CID 54901429
2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(1-nitroimidazol-2-yl)acetyl]amino]acetic acid
CID 57067245
2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
CID 11028908
2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 101011939
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
methyl 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-ethylamino]propanoate
CID 61010746
benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 25266096
2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid (CID 10940516) is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid is COc1ccc(C(NCCN(CC(=O)O)C(=O)Cn2ccc(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid?
The InChIKey is BYBTWCBJFHJIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-40-25-14-12-24(13-15-25)30(22-8-4-2-5-9-22,23-10-6-3-7-11-23)31-17-19-33(21-28(37)38)27(36)20-34-18-16-26(35)32-29(34)39/h2-16,18,31H,17,19-21H2,1H3,(H,37,38)(H,32,35,39).
What are the key properties of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid?
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid has a molecular weight of 542.59 g/mol, XLogP of 2.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10940516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).