tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate

C33H45ClN5O6P — CID 166582608

About tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate (PubChem CID 166582608) has the molecular formula C33H45ClN5O6P and a molecular weight of 674.18 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate
• PubChem CID: 166582608
• Molecular Formula: C33H45ClN5O6P
• Molecular Weight: 674.18 g/mol
• Exact Mass: 673.28
• IUPAC Name: tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](CO[P@@](=O)(N[C@H](C(=O)OC(C)(C)C)C(C)C)Oc1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C33H45ClN5O6P/c1-9-42-19-27-37-29-30(24-12-10-11-13-25(24)36-31(29)35)39(27)26(20(2)3)18-43-46(41,45-23-16-14-22(34)15-17-23)38-28(21(4)5)32(40)44-33(6,7)8/h10-17,20-21,26,28H,9,18-19H2,1-8H3,(H2,35,36)(H,38,41)/t26-,28+,46+/m1/s1
• InChIKey: JZICZPRYJWYPJR-LKDRIYLRSA-N
• XLogP: 7.71
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.18
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate (CID 166582608) is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate is CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](CO[P@@](=O)(N[C@H](C(=O)OC(C)(C)C)C(C)C)Oc1ccc(Cl)cc1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate?

The InChIKey is JZICZPRYJWYPJR-LKDRIYLRSA-N. The full InChI is InChI=1S/C33H45ClN5O6P/c1-9-42-19-27-37-29-30(24-12-10-11-13-25(24)36-31(29)35)39(27)26(20(2)3)18-43-46(41,45-23-16-14-22(34)15-17-23)38-28(21(4)5)32(40)44-33(6,7)8/h10-17,20-21,26,28H,9,18-19H2,1-8H3,(H2,35,36)(H,38,41)/t26-,28+,46+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate?

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate has a molecular weight of 674.18 g/mol, XLogP of 7.71, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 166582608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).