1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene

C48H70N8O15S3 — CID 161194901

About 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene

1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene (PubChem CID 161194901) has the molecular formula C48H70N8O15S3 and a molecular weight of 1095.33 g/mol. Its IUPAC name is 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene.

Molecular Properties

• Compound Name: 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene
• PubChem CID: 161194901
• Molecular Formula: C48H70N8O15S3
• Molecular Weight: 1095.33 g/mol
• Exact Mass: 1094.41
• IUPAC Name: 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene
• SMILES: CC(C)(C)C(COCCC(=O)NCCCCC(=O)c1ccc(NS(=O)O)cc1)(COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)O)cc1)COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)O)cc1
• InChI: InChI=1S/C48H70N8O15S3/c1-47(2,3)48(32-69-29-21-42(58)49-24-5-4-8-41(57)35-9-15-38(16-10-35)54-72(63)64,33-70-30-22-43(59)50-25-6-27-52-45(61)36-11-17-39(18-12-36)55-73(65)66)34-71-31-23-44(60)51-26-7-28-53-46(62)37-13-19-40(20-14-37)56-74(67)68/h9-20,54-56H,4-8,21-34H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H,63,64)(H,65,66)(H,67,68)
• InChIKey: SPETYNGWGHVLQH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 338.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.33
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene?

The IUPAC name of 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene (CID 161194901) is 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene.

What is the SMILES notation for 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene?

The canonical SMILES for 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene is CC(C)(C)C(COCCC(=O)NCCCCC(=O)c1ccc(NS(=O)O)cc1)(COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)O)cc1)COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)O)cc1.

What is the InChIKey of 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene?

The InChIKey is SPETYNGWGHVLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N8O15S3/c1-47(2,3)48(32-69-29-21-42(58)49-24-5-4-8-41(57)35-9-15-38(16-10-35)54-72(63)64,33-70-30-22-43(59)50-25-6-27-52-45(61)36-11-17-39(18-12-36)55-73(65)66)34-71-31-23-44(60)51-26-7-28-53-46(62)37-13-19-40(20-14-37)56-74(67)68/h9-20,54-56H,4-8,21-34H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H,63,64)(H,65,66)(H,67,68).

What are the key properties of 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene?

1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene has a molecular weight of 1095.33 g/mol, XLogP of 3.93, 37 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene is sourced from PubChem (CID 161194901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).