(2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene

C77H145N13O19 — CID 172949451

About (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene

(2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene (PubChem CID 172949451) has the molecular formula C77H145N13O19 and a molecular weight of 1557.08 g/mol. Its IUPAC name is (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene.

Molecular Properties

• Compound Name: (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene
• PubChem CID: 172949451
• Molecular Formula: C77H145N13O19
• Molecular Weight: 1557.08 g/mol
• Exact Mass: 1556.08
• IUPAC Name: (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene
• SMILES: C.C=C=C.C=C=CCCC.CN[C@@H](CCCCNC(=O)COCCOCCOCC(=O)CCCCCCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCC[C@H](CC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NC)C(N)=O)C(N)=O
• InChI: InChI=1S/C67H127N13O19.C6H10.C3H4.CH4/c1-51(79-90)66(3,4)76-45-54(46-77-67(5,6)52(2)80-91)78-59(83)27-20-24-55(81)44-53(65(89)75-30-18-15-26-58(71-8)64(69)88)22-13-16-28-72-60(84)48-98-42-38-95-39-43-99-50-62(86)74-31-21-33-93-35-34-92-32-19-11-9-10-12-23-56(82)47-96-40-36-94-37-41-97-49-61(85)73-29-17-14-25-57(70-7)63(68)87;1-3-5-6-4-2;1-3-2;/h53-54,57-58,70-71,76-77,90-91H,9-50H2,1-8H3,(H2,68,87)(H2,69,88)(H,72,84)(H,73,85)(H,74,86)(H,75,89)(H,78,83);5H,1,4,6H2,2H3;1-2H2;1H4/b79-51+,80-52+;;;/t53-,57+,58+;;;/m1.../s1
• InChIKey: DHEISJDXJMRQOC-IDEQJTFDSA-N
• XLogP: 4.93
• TPSA: 452.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 72
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.08
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

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 (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene?

The IUPAC name of (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene (CID 172949451) is (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene.

What is the SMILES notation for (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene?

The canonical SMILES for (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene is C.C=C=C.C=C=CCCC.CN[C@@H](CCCCNC(=O)COCCOCCOCC(=O)CCCCCCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCC[C@H](CC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NC)C(N)=O)C(N)=O.

What is the InChIKey of (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene?

The InChIKey is DHEISJDXJMRQOC-IDEQJTFDSA-N. The full InChI is InChI=1S/C67H127N13O19.C6H10.C3H4.CH4/c1-51(79-90)66(3,4)76-45-54(46-77-67(5,6)52(2)80-91)78-59(83)27-20-24-55(81)44-53(65(89)75-30-18-15-26-58(71-8)64(69)88)22-13-16-28-72-60(84)48-98-42-38-95-39-43-99-50-62(86)74-31-21-33-93-35-34-92-32-19-11-9-10-12-23-56(82)47-96-40-36-94-37-41-97-49-61(85)73-29-17-14-25-57(70-7)63(68)87;1-3-5-6-4-2;1-3-2;/h53-54,57-58,70-71,76-77,90-91H,9-50H2,1-8H3,(H2,68,87)(H2,69,88)(H,72,84)(H,73,85)(H,74,86)(H,75,89)(H,78,83);5H,1,4,6H2,2H3;1-2H2;1H4/b79-51+,80-52+;;;/t53-,57+,58+;;;/m1.../s1.

What are the key properties of (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene?

(2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene has a molecular weight of 1557.08 g/mol, XLogP of 4.93, 72 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[2-[2-[2-[2-[3-[2-[9-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]-8-oxononoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide;hexa-1,2-diene;methane;propa-1,2-diene is sourced from PubChem (CID 172949451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).