N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine

C46H92N12O11 — CID 142816892

About N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine

N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine (PubChem CID 142816892) has the molecular formula C46H92N12O11 and a molecular weight of 989.31 g/mol. Its IUPAC name is N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine
• PubChem CID: 142816892
• Molecular Formula: C46H92N12O11
• Molecular Weight: 989.31 g/mol
• Exact Mass: 988.70
• IUPAC Name: N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine
• SMILES: C=C(N)CN.CCC(N)=O.CCCCNC(=O)COCCOCCOCC(=O)NCCCCC(NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC
• InChI: InChI=1S/C40H77N9O10.C3H8N2.C3H7NO/c1-9-11-19-41-36(52)28-58-24-22-57-23-25-59-29-37(53)42-21-14-13-16-33(38(54)43-20-12-10-2)47-35(51)18-15-17-34(50)46-32(26-44-39(5,6)30(3)48-55)27-45-40(7,8)31(4)49-56;1-3(5)2-4;1-2-3(4)5/h32-33,44-45,55-56H,9-29H2,1-8H3,(H,41,52)(H,42,53)(H,43,54)(H,46,50)(H,47,51);1-2,4-5H2;2H2,1H3,(H2,4,5)/b48-30+,49-31+
• InChIKey: SZYOKGDRDFWXEX-WPBKOCQFSA-N
• XLogP: 1.03
• TPSA: 357.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.31
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine?

The IUPAC name of N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine (CID 142816892) is N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine.

What is the SMILES notation for N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine?

The canonical SMILES for N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine is C=C(N)CN.CCC(N)=O.CCCCNC(=O)COCCOCCOCC(=O)NCCCCC(NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC.

What is the InChIKey of N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine?

The InChIKey is SZYOKGDRDFWXEX-WPBKOCQFSA-N. The full InChI is InChI=1S/C40H77N9O10.C3H8N2.C3H7NO/c1-9-11-19-41-36(52)28-58-24-22-57-23-25-59-29-37(53)42-21-14-13-16-33(38(54)43-20-12-10-2)47-35(51)18-15-17-34(50)46-32(26-44-39(5,6)30(3)48-55)27-45-40(7,8)31(4)49-56;1-3(5)2-4;1-2-3(4)5/h32-33,44-45,55-56H,9-29H2,1-8H3,(H,41,52)(H,42,53)(H,43,54)(H,46,50)(H,47,51);1-2,4-5H2;2H2,1H3,(H2,4,5)/b48-30+,49-31+;;.

What are the key properties of N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine?

N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine has a molecular weight of 989.31 g/mol, XLogP of 1.03, 38 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-N-[1-(butylamino)-6-[[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]pentanediamide;propanamide;prop-2-ene-1,2-diamine is sourced from PubChem (CID 142816892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).