2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid

C28H30N4O5 — CID 71123235

IUPAC2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(C)=O)c4C)ncn2)c1
InChIInChI=1S/C28H30N4O5/c1-17-22(18(2)33)7-8-24-23(17)9-10-26(24)32(15-27(34)35)14-20-12-25(31-16-30-20)28(36)29-13-19-5-4-6-21(11-19)37-3/h4-8,11-12,16,26H,9-10,13-15H2,1-3H3,(H,29,36)(H,34,35)
InChIKeyKAPUQKJTSPEFNB-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.50
Rot. Bonds10

About 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid

2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid (PubChem CID 71123235) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
PubChem CID71123235
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(C)=O)c4C)ncn2)c1
InChIInChI=1S/C28H30N4O5/c1-17-22(18(2)33)7-8-24-23(17)9-10-26(24)32(15-27(34)35)14-20-12-25(31-16-30-20)28(36)29-13-19-5-4-6-21(11-19)37-3/h4-8,11-12,16,26H,9-10,13-15H2,1-3H3,(H,29,36)(H,34,35)
InChIKeyKAPUQKJTSPEFNB-UHFFFAOYSA-N
XLogP3.50
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid (CID 71123235) is 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid is COc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(C)=O)c4C)ncn2)c1.
What is the InChIKey of 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid?
The InChIKey is KAPUQKJTSPEFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-17-22(18(2)33)7-8-24-23(17)9-10-26(24)32(15-27(34)35)14-20-12-25(31-16-30-20)28(36)29-13-19-5-4-6-21(11-19)37-3/h4-8,11-12,16,26H,9-10,13-15H2,1-3H3,(H,29,36)(H,34,35).
What are the key properties of 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid?
2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid has a molecular weight of 502.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid is sourced from PubChem (CID 71123235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).