4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid

C29H32N4O3 — CID 150331174

IUPAC4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3c(C)cccc3C(=O)NC(C)(C)CCC(=O)O)cc12
InChIInChI=1S/C29H32N4O3/c1-17-8-10-21-23-15-19(16-31-26(23)27(30)32-24(21)14-17)9-11-20-18(2)6-5-7-22(20)28(36)33-29(3,4)13-12-25(34)35/h5-8,10,14-16H,9,11-13H2,1-4H3,(H2,30,32)(H,33,36)(H,34,35)
InChIKeyGPSAPPYMFLXBEG-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.14
Rot. Bonds8

About 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid

4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid (PubChem CID 150331174) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid
PubChem CID150331174
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3c(C)cccc3C(=O)NC(C)(C)CCC(=O)O)cc12
InChIInChI=1S/C29H32N4O3/c1-17-8-10-21-23-15-19(16-31-26(23)27(30)32-24(21)14-17)9-11-20-18(2)6-5-7-22(20)28(36)33-29(3,4)13-12-25(34)35/h5-8,10,14-16H,9,11-13H2,1-4H3,(H2,30,32)(H,33,36)(H,34,35)
InChIKeyGPSAPPYMFLXBEG-UHFFFAOYSA-N
XLogP5.14
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid (CID 150331174) is 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid is Cc1ccc2c(c1)nc(N)c1ncc(CCc3c(C)cccc3C(=O)NC(C)(C)CCC(=O)O)cc12.
What is the InChIKey of 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is GPSAPPYMFLXBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-17-8-10-21-23-15-19(16-31-26(23)27(30)32-24(21)14-17)9-11-20-18(2)6-5-7-22(20)28(36)33-29(3,4)13-12-25(34)35/h5-8,10,14-16H,9,11-13H2,1-4H3,(H2,30,32)(H,33,36)(H,34,35).
What are the key properties of 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid?
4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 484.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 150331174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).