methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate

C44H55N5O6S — CID 123572722

About methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate

methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate (PubChem CID 123572722) has the molecular formula C44H55N5O6S and a molecular weight of 782.02 g/mol. Its IUPAC name is methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
• PubChem CID: 123572722
• Molecular Formula: C44H55N5O6S
• Molecular Weight: 782.02 g/mol
• Exact Mass: 781.39
• IUPAC Name: methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
• SMILES: COC(=O)C1CCCC2(N)SCCC(NC(=O)C(CCC(Cc3ccccc3)C(=O)NC3CCCCCN(c4ccccc4)C3=O)Cc3ccccc3)C(=O)N12
• InChI: InChI=1S/C44H55N5O6S/c1-55-43(54)38-22-14-26-44(45)49(38)42(53)37(25-28-56-44)47-40(51)34(30-32-17-8-3-9-18-32)24-23-33(29-31-15-6-2-7-16-31)39(50)46-36-21-12-5-13-27-48(41(36)52)35-19-10-4-11-20-35/h2-4,6-11,15-20,33-34,36-38H,5,12-14,21-30,45H2,1H3,(H,46,50)(H,47,51)
• InChIKey: AUUJFYWTHCQKHV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 151.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.02
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The IUPAC name of methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate (CID 123572722) is methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate.

What is the SMILES notation for methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The canonical SMILES for methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate is COC(=O)C1CCCC2(N)SCCC(NC(=O)C(CCC(Cc3ccccc3)C(=O)NC3CCCCCN(c4ccccc4)C3=O)Cc3ccccc3)C(=O)N12.

What is the InChIKey of methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The InChIKey is AUUJFYWTHCQKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O6S/c1-55-43(54)38-22-14-26-44(45)49(38)42(53)37(25-28-56-44)47-40(51)34(30-32-17-8-3-9-18-32)24-23-33(29-31-15-6-2-7-16-31)39(50)46-36-21-12-5-13-27-48(41(36)52)35-19-10-4-11-20-35/h2-4,6-11,15-20,33-34,36-38H,5,12-14,21-30,45H2,1H3,(H,46,50)(H,47,51).

What are the key properties of methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate?

methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate has a molecular weight of 782.02 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate is sourced from PubChem (CID 123572722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).