(2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid

C33H41N7O3 — CID 139463533

About (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid

(2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (PubChem CID 139463533) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
• PubChem CID: 139463533
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
• SMILES: CCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(-c2cccnc2)nc2ccccc12)C(=O)O
• InChI: InChI=1S/C33H41N7O3/c1-2-43-22-21-40(19-6-5-11-26-15-14-24-9-8-18-35-30(24)36-26)20-16-29(33(41)42)38-32-27-12-3-4-13-28(27)37-31(39-32)25-10-7-17-34-23-25/h3-4,7,10,12-15,17,23,29H,2,5-6,8-9,11,16,18-22H2,1H3,(H,35,36)(H,41,42)(H,37,38,39)/t29-/m0/s1
• InChIKey: YRPQLTGXYPGRPM-LJAQVGFWSA-N
• XLogP: 5.06
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (CID 139463533) is (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid.

What is the SMILES notation for (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?

The canonical SMILES for (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is CCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(-c2cccnc2)nc2ccccc12)C(=O)O.

What is the InChIKey of (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?

The InChIKey is YRPQLTGXYPGRPM-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-2-43-22-21-40(19-6-5-11-26-15-14-24-9-8-18-35-30(24)36-26)20-16-29(33(41)42)38-32-27-12-3-4-13-28(27)37-31(39-32)25-10-7-17-34-23-25/h3-4,7,10,12-15,17,23,29H,2,5-6,8-9,11,16,18-22H2,1H3,(H,35,36)(H,41,42)(H,37,38,39)/t29-/m0/s1.

What are the key properties of (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?

(2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid has a molecular weight of 583.74 g/mol, XLogP of 5.06, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).