2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide

C23H29N5O4S3 — CID 143628939

About 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide

2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide (PubChem CID 143628939) has the molecular formula C23H29N5O4S3 and a molecular weight of 535.72 g/mol. Its IUPAC name is 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide
• PubChem CID: 143628939
• Molecular Formula: C23H29N5O4S3
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.14
• IUPAC Name: 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide
• SMILES: COc1ccc2c(c1)CN(C(=O)C(=O)NCCSSCCNC(=O)c1ccc(N)cc1N)CCS2
• InChI: InChI=1S/C23H29N5O4S3/c1-32-17-3-5-20-15(12-17)14-28(8-11-33-20)23(31)22(30)27-7-10-35-34-9-6-26-21(29)18-4-2-16(24)13-19(18)25/h2-5,12-13H,6-11,14,24-25H2,1H3,(H,26,29)(H,27,30)
• InChIKey: PSUTZXOKHHWZMX-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	2.22
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide?

The IUPAC name of 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide (CID 143628939) is 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide.

What is the SMILES notation for 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide?

The canonical SMILES for 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide is COc1ccc2c(c1)CN(C(=O)C(=O)NCCSSCCNC(=O)c1ccc(N)cc1N)CCS2.

What is the InChIKey of 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide?

The InChIKey is PSUTZXOKHHWZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S3/c1-32-17-3-5-20-15(12-17)14-28(8-11-33-20)23(31)22(30)27-7-10-35-34-9-6-26-21(29)18-4-2-16(24)13-19(18)25/h2-5,12-13H,6-11,14,24-25H2,1H3,(H,26,29)(H,27,30).

What are the key properties of 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide?

2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide has a molecular weight of 535.72 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide is sourced from PubChem (CID 143628939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).