acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide

C35H35N5O5 — CID 70282492

About acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide

acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide (PubChem CID 70282492) has the molecular formula C35H35N5O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
• PubChem CID: 70282492
• Molecular Formula: C35H35N5O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.26
• IUPAC Name: acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccccc2)c2ccc(OCc3ccc4cccnc4c3)c(OC)c2)cc1
• InChI: InChI=1S/C33H31N5O3.C2H4O2/c1-40-30-19-26(13-16-29(30)41-21-23-9-10-24-8-5-17-36-28(24)18-23)31(33(39)37-20-22-6-3-2-4-7-22)38-27-14-11-25(12-15-27)32(34)35;1-2(3)4/h2-19,31,38H,20-21H2,1H3,(H3,34,35)(H,37,39);1H3,(H,3,4)/t31-;/m1./s1
• InChIKey: GOBWPWPTPMESQP-JSSVAETHSA-N
• XLogP: 5.67
• TPSA: 159.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide?

The IUPAC name of acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide (CID 70282492) is acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide.

What is the SMILES notation for acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide?

The canonical SMILES for acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccccc2)c2ccc(OCc3ccc4cccnc4c3)c(OC)c2)cc1.

What is the InChIKey of acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide?

The InChIKey is GOBWPWPTPMESQP-JSSVAETHSA-N. The full InChI is InChI=1S/C33H31N5O3.C2H4O2/c1-40-30-19-26(13-16-29(30)41-21-23-9-10-24-8-5-17-36-28(24)18-23)31(33(39)37-20-22-6-3-2-4-7-22)38-27-14-11-25(12-15-27)32(34)35;1-2(3)4/h2-19,31,38H,20-21H2,1H3,(H3,34,35)(H,37,39);1H3,(H,3,4)/t31-;/m1./s1.

What are the key properties of acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide?

acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide has a molecular weight of 605.70 g/mol, XLogP of 5.67, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide is sourced from PubChem (CID 70282492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).