(4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C26H28N6O5 — CID 122591349

About (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 122591349) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 122591349
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: Nc1nc2ccccc2c2c1ncn2CCCNC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28N6O5/c27-24-22-23(18-9-4-5-10-19(18)30-24)32(16-29-22)14-6-13-28-25(35)20(11-12-21(33)34)31-26(36)37-15-17-7-2-1-3-8-17/h1-5,7-10,16,20H,6,11-15H2,(H2,27,30)(H,28,35)(H,31,36)(H,33,34)/t20-/m0/s1
• InChIKey: KSNIERKBJWKEGK-FQEVSTJZSA-N
• XLogP: 2.83
• TPSA: 161.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 122591349) is (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is Nc1nc2ccccc2c2c1ncn2CCCNC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1.

What is the InChIKey of (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is KSNIERKBJWKEGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N6O5/c27-24-22-23(18-9-4-5-10-19(18)30-24)32(16-29-22)14-6-13-28-25(35)20(11-12-21(33)34)31-26(36)37-15-17-7-2-1-3-8-17/h1-5,7-10,16,20H,6,11-15H2,(H2,27,30)(H,28,35)(H,31,36)(H,33,34)/t20-/m0/s1.

What are the key properties of (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

(4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 504.55 g/mol, XLogP of 2.83, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 122591349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).