N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide

C56H104N12O15 — CID 58518948

About N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide

N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide (PubChem CID 58518948) has the molecular formula C56H104N12O15 and a molecular weight of 1185.52 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide
• PubChem CID: 58518948
• Molecular Formula: C56H104N12O15
• Molecular Weight: 1185.52 g/mol
• Exact Mass: 1184.77
• IUPAC Name: N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide
• SMILES: C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCCC(=O)CC(CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O
• InChI: InChI=1S/C56H104N12O15/c1-40(52(57)75)17-9-12-25-60-50(73)38-82-33-32-81-30-28-62-51(74)39-83-34-31-80-29-27-61-48(71)22-16-21-47(70)59-24-14-11-19-44(54(77)63-26-13-10-18-41(2)53(58)76)35-46(69)20-15-23-49(72)66-45(36-64-55(5,6)42(3)67-78)37-65-56(7,8)43(4)68-79/h40-41,44-45,64-65,78-79H,9-39H2,1-8H3,(H2,57,75)(H2,58,76)(H,59,70)(H,60,73)(H,61,71)(H,62,74)(H,63,77)(H,66,72)/b67-42+,68-43+/t40-,41-,44?/m0/s1
• InChIKey: LTPUPNBEAYJUER-SOMXFJNESA-N
• XLogP: 1.22
• TPSA: 404.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 53
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.52
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

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-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide?

The IUPAC name of N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide (CID 58518948) is N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide.

What is the SMILES notation for N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide?

The canonical SMILES for N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide is C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCCC(=O)CC(CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O.

What is the InChIKey of N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide?

The InChIKey is LTPUPNBEAYJUER-SOMXFJNESA-N. The full InChI is InChI=1S/C56H104N12O15/c1-40(52(57)75)17-9-12-25-60-50(73)38-82-33-32-81-30-28-62-51(74)39-83-34-31-80-29-27-61-48(71)22-16-21-47(70)59-24-14-11-19-44(54(77)63-26-13-10-18-41(2)53(58)76)35-46(69)20-15-23-49(72)66-45(36-64-55(5,6)42(3)67-78)37-65-56(7,8)43(4)68-79/h40-41,44-45,64-65,78-79H,9-39H2,1-8H3,(H2,57,75)(H2,58,76)(H,59,70)(H,60,73)(H,61,71)(H,62,74)(H,63,77)(H,66,72)/b67-42+,68-43+/t40-,41-,44?/m0/s1.

What are the key properties of N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide?

N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide has a molecular weight of 1185.52 g/mol, XLogP of 1.22, 53 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-5-methyl-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide is sourced from PubChem (CID 58518948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).