3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

C38H52N6O7S — CID 176987542

About 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 176987542) has the molecular formula C38H52N6O7S and a molecular weight of 736.94 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 176987542
• Molecular Formula: C38H52N6O7S
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.36
• IUPAC Name: 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
• SMILES: COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4cc(OCCOCCNC(=O)C5CCCN5C)ccc4S3)c2)cc(N)c1N(C)N
• InChI: InChI=1S/C38H52N6O7S/c1-24-8-9-26(30(21-36(45)46)27-18-31(39)37(43(4)40)34(19-27)48-5)17-28(24)23-44-22-25(2)51-33-20-29(10-11-35(33)52-44)50-16-15-49-14-12-41-38(47)32-7-6-13-42(32)3/h8-11,17-20,25,30,32H,6-7,12-16,21-23,39-40H2,1-5H3,(H,41,47)(H,45,46)
• InChIKey: XWNZMZJNOLYDRF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 165.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 176987542) is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4cc(OCCOCCNC(=O)C5CCCN5C)ccc4S3)c2)cc(N)c1N(C)N.

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

The InChIKey is XWNZMZJNOLYDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O7S/c1-24-8-9-26(30(21-36(45)46)27-18-31(39)37(43(4)40)34(19-27)48-5)17-28(24)23-44-22-25(2)51-33-20-29(10-11-35(33)52-44)50-16-15-49-14-12-41-38(47)32-7-6-13-42(32)3/h8-11,17-20,25,30,32H,6-7,12-16,21-23,39-40H2,1-5H3,(H,41,47)(H,45,46).

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

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 736.94 g/mol, XLogP of 4.40, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[4-methyl-7-[2-[2-[(1-methylpyrrolidine-2-carbonyl)amino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 176987542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).