benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate

C35H46N4O5S — CID 135142034

About benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate

benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate (PubChem CID 135142034) has the molecular formula C35H46N4O5S and a molecular weight of 634.84 g/mol. Its IUPAC name is benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate.

Molecular Properties

• Compound Name: benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
• PubChem CID: 135142034
• Molecular Formula: C35H46N4O5S
• Molecular Weight: 634.84 g/mol
• Exact Mass: 634.32
• IUPAC Name: benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
• SMILES: CCCN(N)/C=C(\N)CCC(c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1)C(C)(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H46N4O5S/c1-5-19-38(37)24-30(36)17-18-31(35(3,4)34(40)44-25-27-11-7-6-8-12-27)28-16-15-26(2)29(22-28)23-39-20-21-43-32-13-9-10-14-33(32)45(39,41)42/h6-16,22,24,31H,5,17-21,23,25,36-37H2,1-4H3/b30-24-
• InChIKey: YZCMGOHGDSFGHV-KRUMMXJUSA-N
• XLogP: 5.60
• TPSA: 128.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.84
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate?

The IUPAC name of benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate (CID 135142034) is benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate.

What is the SMILES notation for benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate?

The canonical SMILES for benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate is CCCN(N)/C=C(\N)CCC(c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1)C(C)(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate?

The InChIKey is YZCMGOHGDSFGHV-KRUMMXJUSA-N. The full InChI is InChI=1S/C35H46N4O5S/c1-5-19-38(37)24-30(36)17-18-31(35(3,4)34(40)44-25-27-11-7-6-8-12-27)28-16-15-26(2)29(22-28)23-39-20-21-43-32-13-9-10-14-33(32)45(39,41)42/h6-16,22,24,31H,5,17-21,23,25,36-37H2,1-4H3/b30-24-.

What are the key properties of benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate?

benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate has a molecular weight of 634.84 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate is sourced from PubChem (CID 135142034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).