2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid

C20H27N3O5 — CID 122026384

IUPAC2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCc3c(cccc3C(=O)OC)C2)C1
InChIInChI=1S/C20H27N3O5/c1-3-22(12-18(24)25)15-9-14(10-15)21-20(27)23-8-7-16-13(11-23)5-4-6-17(16)19(26)28-2/h4-6,14-15H,3,7-12H2,1-2H3,(H,21,27)(H,24,25)
InChIKeyDENRAEMAXHAMPV-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.48
Rot. Bonds6

About 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122026384) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
PubChem CID122026384
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCc3c(cccc3C(=O)OC)C2)C1
InChIInChI=1S/C20H27N3O5/c1-3-22(12-18(24)25)15-9-14(10-15)21-20(27)23-8-7-16-13(11-23)5-4-6-17(16)19(26)28-2/h4-6,14-15H,3,7-12H2,1-2H3,(H,21,27)(H,24,25)
InChIKeyDENRAEMAXHAMPV-UHFFFAOYSA-N
XLogP1.48
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid (CID 122026384) is 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCc3c(cccc3C(=O)OC)C2)C1.
What is the InChIKey of 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is DENRAEMAXHAMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-3-22(12-18(24)25)15-9-14(10-15)21-20(27)23-8-7-16-13(11-23)5-4-6-17(16)19(26)28-2/h4-6,14-15H,3,7-12H2,1-2H3,(H,21,27)(H,24,25).
What are the key properties of 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).