N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene

C52H99N11O12 — CID 172942699

About N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene

N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene (PubChem CID 172942699) has the molecular formula C52H99N11O12 and a molecular weight of 1070.43 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene
• PubChem CID: 172942699
• Molecular Formula: C52H99N11O12
• Molecular Weight: 1070.43 g/mol
• Exact Mass: 1069.75
• IUPAC Name: N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene
• SMILES: C.C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O.C=C=CCC
• InChI: InChI=1S/C46H87N11O12.C5H8.CH4/c1-32(42(47)62)16-9-12-21-49-40(60)30-68-26-24-67-25-27-69-31-41(61)50-22-14-11-18-37(44(64)51-23-13-10-17-33(2)43(48)63)55-39(59)20-15-19-38(58)54-36(28-52-45(5,6)34(3)56-65)29-53-46(7,8)35(4)57-66;1-3-5-4-2;/h32-33,36-37,52-53,65-66H,9-31H2,1-8H3,(H2,47,62)(H2,48,63)(H,49,60)(H,50,61)(H,51,64)(H,54,58)(H,55,59);5H,1,4H2,2H3;1H4/b56-34+,57-35+;;/t32-,33-,37-;;/m0../s1
• InChIKey: JKJMMCMEQHZRRQ-URXLBIKWSA-N
• XLogP: 3.09
• TPSA: 348.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.43
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene?

The IUPAC name of N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene (CID 172942699) is N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene.

What is the SMILES notation for N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene?

The canonical SMILES for N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene is C.C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O.C=C=CCC.

What is the InChIKey of N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene?

The InChIKey is JKJMMCMEQHZRRQ-URXLBIKWSA-N. The full InChI is InChI=1S/C46H87N11O12.C5H8.CH4/c1-32(42(47)62)16-9-12-21-49-40(60)30-68-26-24-67-25-27-69-31-41(61)50-22-14-11-18-37(44(64)51-23-13-10-17-33(2)43(48)63)55-39(59)20-15-19-38(58)54-36(28-52-45(5,6)34(3)56-65)29-53-46(7,8)35(4)57-66;1-3-5-4-2;/h32-33,36-37,52-53,65-66H,9-31H2,1-8H3,(H2,47,62)(H2,48,63)(H,49,60)(H,50,61)(H,51,64)(H,54,58)(H,55,59);5H,1,4H2,2H3;1H4/b56-34+,57-35+;;/t32-,33-,37-;;/m0../s1.

What are the key properties of N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene?

N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene has a molecular weight of 1070.43 g/mol, XLogP of 3.09, 43 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-[[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide;methane;penta-1,2-diene is sourced from PubChem (CID 172942699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).