(2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide

C49H92N12O14 — CID 123289878

About (2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide

(2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide (PubChem CID 123289878) has the molecular formula C49H92N12O14 and a molecular weight of 1073.34 g/mol. Its IUPAC name is (2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide
• PubChem CID: 123289878
• Molecular Formula: C49H92N12O14
• Molecular Weight: 1073.34 g/mol
• Exact Mass: 1072.69
• IUPAC Name: (2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide
• SMILES: CCNC(=O)C(CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC)C(N)=O)CC(=O)CCCC(=O)NC(CNC(C)(C)/C=N\O)CNC(C)(C)/C=N\O
• InChI: InChI=1S/C49H92N12O14/c1-7-52-47(69)37(30-39(62)15-12-19-43(65)61-38(31-57-48(2,3)35-59-70)32-58-49(4,5)36-60-71)14-8-10-20-53-41(63)17-13-18-42(64)55-22-24-72-26-29-75-34-45(67)56-23-25-73-27-28-74-33-44(66)54-21-11-9-16-40(51-6)46(50)68/h35-38,40,51,57-58,70-71H,7-34H2,1-6H3,(H2,50,68)(H,52,69)(H,53,63)(H,54,66)(H,55,64)(H,56,67)(H,61,65)/b59-35-,60-36-/t37?,40-/m0/s1
• InChIKey: GVGQPPBJXDXOIL-CSSXQJOCSA-N
• XLogP: -0.88
• TPSA: 372.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 49
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.34
LogP ≤ 5	-0.88
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 (2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide?

The IUPAC name of (2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide (CID 123289878) is (2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide.

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

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

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

The InChIKey is GVGQPPBJXDXOIL-CSSXQJOCSA-N. The full InChI is InChI=1S/C49H92N12O14/c1-7-52-47(69)37(30-39(62)15-12-19-43(65)61-38(31-57-48(2,3)35-59-70)32-58-49(4,5)36-60-71)14-8-10-20-53-41(63)17-13-18-42(64)55-22-24-72-26-29-75-34-45(67)56-23-25-73-27-28-74-33-44(66)54-21-11-9-16-40(51-6)46(50)68/h35-38,40,51,57-58,70-71H,7-34H2,1-6H3,(H2,50,68)(H,52,69)(H,53,63)(H,54,66)(H,55,64)(H,56,67)(H,61,65)/b59-35-,60-36-/t37?,40-/m0/s1.

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

(2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide has a molecular weight of 1073.34 g/mol, XLogP of -0.88, 49 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide is sourced from PubChem (CID 123289878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).