2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid

C38H54N8O6 — CID 142419035

IUPAC2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)NCCCCc2ccc3c(n2)NC(C2CCc4ccc(CCNC(=O)C5CCN(CC(=O)O)CC5)nc4N2)CC3)CC1
InChIInChI=1S/C38H54N8O6/c47-33(48)23-45-19-13-27(14-20-45)37(51)39-17-2-1-3-29-8-4-25-6-10-31(43-35(25)41-29)32-11-7-26-5-9-30(42-36(26)44-32)12-18-40-38(52)28-15-21-46(22-16-28)24-34(49)50/h4-5,8-9,27-28,31-32H,1-3,6-7,10-24H2,(H,39,51)(H,40,52)(H,41,43)(H,42,44)(H,47,48)(H,49,50)
InChIKeyWGFXRMZZILMSNX-UHFFFAOYSA-N
MW718.90 g/mol
LogP2.32
Rot. Bonds15

About 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid

2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 142419035) has the molecular formula C38H54N8O6 and a molecular weight of 718.90 g/mol. Its IUPAC name is 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid
PubChem CID142419035
Molecular FormulaC38H54N8O6
Molecular Weight718.90 g/mol
Exact Mass718.42
IUPAC Name2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)NCCCCc2ccc3c(n2)NC(C2CCc4ccc(CCNC(=O)C5CCN(CC(=O)O)CC5)nc4N2)CC3)CC1
InChIInChI=1S/C38H54N8O6/c47-33(48)23-45-19-13-27(14-20-45)37(51)39-17-2-1-3-29-8-4-25-6-10-31(43-35(25)41-29)32-11-7-26-5-9-30(42-36(26)44-32)12-18-40-38(52)28-15-21-46(22-16-28)24-34(49)50/h4-5,8-9,27-28,31-32H,1-3,6-7,10-24H2,(H,39,51)(H,40,52)(H,41,43)(H,42,44)(H,47,48)(H,49,50)
InChIKeyWGFXRMZZILMSNX-UHFFFAOYSA-N
XLogP2.32
TPSA189.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid (CID 142419035) is 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(C(=O)NCCCCc2ccc3c(n2)NC(C2CCc4ccc(CCNC(=O)C5CCN(CC(=O)O)CC5)nc4N2)CC3)CC1.
What is the InChIKey of 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid?
The InChIKey is WGFXRMZZILMSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N8O6/c47-33(48)23-45-19-13-27(14-20-45)37(51)39-17-2-1-3-29-8-4-25-6-10-31(43-35(25)41-29)32-11-7-26-5-9-30(42-36(26)44-32)12-18-40-38(52)28-15-21-46(22-16-28)24-34(49)50/h4-5,8-9,27-28,31-32H,1-3,6-7,10-24H2,(H,39,51)(H,40,52)(H,41,43)(H,42,44)(H,47,48)(H,49,50).
What are the key properties of 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid?
2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 718.90 g/mol, XLogP of 2.32, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[7-[7-[2-[[1-(carboxymethyl)piperidine-4-carbonyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 142419035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).