2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid

C29H33N3O5 — CID 70509815

IUPAC2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid
SMILESCC(C)(C(N)=O)N1CCN(CCOC(=O)c2ccc(C(C(=O)O)c3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C29H33N3O5/c1-29(2,28(30)36)32-16-14-31(15-17-32)18-19-37-27(35)22-12-10-21(11-13-22)25(26(33)34)24-9-5-7-20-6-3-4-8-23(20)24/h3-13,25H,14-19H2,1-2H3,(H2,30,36)(H,33,34)
InChIKeyYPYDCRACPMICDR-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.09
Rot. Bonds9

About 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid

2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid (PubChem CID 70509815) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid
PubChem CID70509815
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid
SMILESCC(C)(C(N)=O)N1CCN(CCOC(=O)c2ccc(C(C(=O)O)c3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C29H33N3O5/c1-29(2,28(30)36)32-16-14-31(15-17-32)18-19-37-27(35)22-12-10-21(11-13-22)25(26(33)34)24-9-5-7-20-6-3-4-8-23(20)24/h3-13,25H,14-19H2,1-2H3,(H2,30,36)(H,33,34)
InChIKeyYPYDCRACPMICDR-UHFFFAOYSA-N
XLogP3.09
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid (CID 70509815) is 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid is CC(C)(C(N)=O)N1CCN(CCOC(=O)c2ccc(C(C(=O)O)c3cccc4ccccc34)cc2)CC1.
What is the InChIKey of 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid?
The InChIKey is YPYDCRACPMICDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-29(2,28(30)36)32-16-14-31(15-17-32)18-19-37-27(35)22-12-10-21(11-13-22)25(26(33)34)24-9-5-7-20-6-3-4-8-23(20)24/h3-13,25H,14-19H2,1-2H3,(H2,30,36)(H,33,34).
What are the key properties of 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid?
2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid has a molecular weight of 503.60 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 70509815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).