3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid

C35H47N5O5S — CID 146312626

About 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid

3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid (PubChem CID 146312626) has the molecular formula C35H47N5O5S and a molecular weight of 649.86 g/mol. Its IUPAC name is 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid
• PubChem CID: 146312626
• Molecular Formula: C35H47N5O5S
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.33
• IUPAC Name: 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid
• SMILES: COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4cc(CCCCCNC(C)=O)ccc4S3)c2)cc(N)c1N(C)N
• InChI: InChI=1S/C35H47N5O5S/c1-22-10-12-26(29(19-34(42)43)27-17-30(36)35(39(4)37)32(18-27)44-5)16-28(22)21-40-20-23(2)45-31-15-25(11-13-33(31)46-40)9-7-6-8-14-38-24(3)41/h10-13,15-18,23,29H,6-9,14,19-21,36-37H2,1-5H3,(H,38,41)(H,42,43)
• InChIKey: HGGGCLOZYRQZSX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 143.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.86
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid?

The IUPAC name of 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid (CID 146312626) is 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4cc(CCCCCNC(C)=O)ccc4S3)c2)cc(N)c1N(C)N.

What is the InChIKey of 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid?

The InChIKey is HGGGCLOZYRQZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O5S/c1-22-10-12-26(29(19-34(42)43)27-17-30(36)35(39(4)37)32(18-27)44-5)16-28(22)21-40-20-23(2)45-31-15-25(11-13-33(31)46-40)9-7-6-8-14-38-24(3)41/h10-13,15-18,23,29H,6-9,14,19-21,36-37H2,1-5H3,(H,38,41)(H,42,43).

What are the key properties of 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid?

3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid has a molecular weight of 649.86 g/mol, XLogP of 5.64, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid is sourced from PubChem (CID 146312626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).