N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

C56H106N14O19 — CID 172966106

About N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 172966106) has the molecular formula C56H106N14O19 and a molecular weight of 1279.54 g/mol. Its IUPAC name is N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
• PubChem CID: 172966106
• Molecular Formula: C56H106N14O19
• Molecular Weight: 1279.54 g/mol
• Exact Mass: 1278.78
• IUPAC Name: N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
• SMILES: C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCCC(=O)NCCCC[C@H](CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCN)C(N)=O
• InChI: InChI=1S/C56H106N14O19/c1-42(69-80)55(3,4)66-35-45(36-67-56(5,6)43(2)70-81)68-49(74)15-10-14-46(71)59-17-8-7-11-44(54(58)79)16-18-60-50(75)37-86-31-29-84-25-21-63-51(76)38-87-32-27-82-23-19-61-47(72)12-9-13-48(73)62-20-24-83-28-33-88-39-52(77)64-22-26-85-30-34-89-40-53(78)65-41-57/h44-45,66-67,80-81H,7-41,57H2,1-6H3,(H2,58,79)(H,59,71)(H,60,75)(H,61,72)(H,62,73)(H,63,76)(H,64,77)(H,65,78)(H,68,74)/b69-42+,70-43+/t44-/m1/s1
• InChIKey: DGTLLUFVTVFBEP-PLBJAJPYSA-N
• XLogP: -3.23
• TPSA: 464.99 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.54
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The IUPAC name of N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (CID 172966106) is N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

What is the SMILES notation for N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The canonical SMILES for N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCCC(=O)NCCCC[C@H](CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCN)C(N)=O.

What is the InChIKey of N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The InChIKey is DGTLLUFVTVFBEP-PLBJAJPYSA-N. The full InChI is InChI=1S/C56H106N14O19/c1-42(69-80)55(3,4)66-35-45(36-67-56(5,6)43(2)70-81)68-49(74)15-10-14-46(71)59-17-8-7-11-44(54(58)79)16-18-60-50(75)37-86-31-29-84-25-21-63-51(76)38-87-32-27-82-23-19-61-47(72)12-9-13-48(73)62-20-24-83-28-33-88-39-52(77)64-22-26-85-30-34-89-40-53(78)65-41-57/h44-45,66-67,80-81H,7-41,57H2,1-6H3,(H2,58,79)(H,59,71)(H,60,75)(H,61,72)(H,62,73)(H,63,76)(H,64,77)(H,65,78)(H,68,74)/b69-42+,70-43+/t44-/m1/s1.

What are the key properties of N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1279.54 g/mol, XLogP of -3.23, 59 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 172966106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).