(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C29H34N6O6 — CID 122591350

About (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 122591350) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 122591350
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H34N6O6/c1-2-40-18-23-34-25-26(20-11-6-7-12-21(20)32-27(25)30)35(23)16-8-15-31-28(38)22(13-14-24(36)37)33-29(39)41-17-19-9-4-3-5-10-19/h3-7,9-12,22H,2,8,13-18H2,1H3,(H2,30,32)(H,31,38)(H,33,39)(H,36,37)/t22-/m0/s1
• InChIKey: DQNBLNKEGXJSMK-QFIPXVFZSA-N
• XLogP: 3.37
• TPSA: 170.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
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 (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 122591350) is (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is CCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1.

What is the InChIKey of (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is DQNBLNKEGXJSMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-2-40-18-23-34-25-26(20-11-6-7-12-21(20)32-27(25)30)35(23)16-8-15-31-28(38)22(13-14-24(36)37)33-29(39)41-17-19-9-4-3-5-10-19/h3-7,9-12,22H,2,8,13-18H2,1H3,(H2,30,32)(H,31,38)(H,33,39)(H,36,37)/t22-/m0/s1.

What are the key properties of (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 562.63 g/mol, XLogP of 3.37, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 122591350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).