N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide

C49H73N7O17S3 — CID 138548816

About N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide

N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide (PubChem CID 138548816) has the molecular formula C49H73N7O17S3 and a molecular weight of 1128.36 g/mol. Its IUPAC name is N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide
• PubChem CID: 138548816
• Molecular Formula: C49H73N7O17S3
• Molecular Weight: 1128.36 g/mol
• Exact Mass: 1127.42
• IUPAC Name: N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide
• SMILES: COc1ccc(S(=O)(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNS(=O)(=O)c2ccc(OC)cc2)(COCCC(=O)NCCCNS(=O)(=O)c2ccc(OC)cc2)NC(=O)CCCC(C)=O)cc1
• InChI: InChI=1S/C49H73N7O17S3/c1-38(57)9-5-10-48(61)56-49(35-71-32-23-45(58)50-26-6-29-53-74(62,63)42-17-11-39(68-2)12-18-42,36-72-33-24-46(59)51-27-7-30-54-75(64,65)43-19-13-40(69-3)14-20-43)37-73-34-25-47(60)52-28-8-31-55-76(66,67)44-21-15-41(70-4)16-22-44/h11-22,53-55H,5-10,23-37H2,1-4H3,(H,50,58)(H,51,59)(H,52,60)(H,56,61)
• InChIKey: KKXGRJJAMXNZLD-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 327.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.36
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide?

The IUPAC name of N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide (CID 138548816) is N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide.

What is the SMILES notation for N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide?

The canonical SMILES for N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide is COc1ccc(S(=O)(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNS(=O)(=O)c2ccc(OC)cc2)(COCCC(=O)NCCCNS(=O)(=O)c2ccc(OC)cc2)NC(=O)CCCC(C)=O)cc1.

What is the InChIKey of N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide?

The InChIKey is KKXGRJJAMXNZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73N7O17S3/c1-38(57)9-5-10-48(61)56-49(35-71-32-23-45(58)50-26-6-29-53-74(62,63)42-17-11-39(68-2)12-18-42,36-72-33-24-46(59)51-27-7-30-54-75(64,65)43-19-13-40(69-3)14-20-43)37-73-34-25-47(60)52-28-8-31-55-76(66,67)44-21-15-41(70-4)16-22-44/h11-22,53-55H,5-10,23-37H2,1-4H3,(H,50,58)(H,51,59)(H,52,60)(H,56,61).

What are the key properties of N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide?

N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide has a molecular weight of 1128.36 g/mol, XLogP of 1.30, 41 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide is sourced from PubChem (CID 138548816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).