N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide

C49H88N12O16 — CID 118297800

About N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide

N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 118297800) has the molecular formula C49H88N12O16 and a molecular weight of 1101.31 g/mol. Its IUPAC name is N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide
• PubChem CID: 118297800
• Molecular Formula: C49H88N12O16
• Molecular Weight: 1101.31 g/mol
• Exact Mass: 1100.64
• IUPAC Name: N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide
• SMILES: NNC(=O)CCCC(=O)NCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCN1C(=O)C=CC1=O)CCC(=O)NCCNC(=O)CCCC(=O)NN
• InChI: InChI=1S/C49H88N12O16/c50-58-46(68)12-2-10-42(64)54-20-22-56-44(66)16-26-60(27-17-45(67)57-23-21-55-43(65)11-3-13-47(69)59-51)24-6-30-74-34-38-76-36-32-72-28-4-18-52-40(62)8-1-9-41(63)53-19-5-29-73-33-37-77-39-35-75-31-7-25-61-48(70)14-15-49(61)71/h14-15H,1-13,16-39,50-51H2,(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)
• InChIKey: BNIRLIKARKQWQD-UHFFFAOYSA-N
• XLogP: -3.16
• TPSA: 380.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 52
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.31
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The IUPAC name of N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide (CID 118297800) is N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide.

What is the SMILES notation for N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The canonical SMILES for N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide is NNC(=O)CCCC(=O)NCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCN1C(=O)C=CC1=O)CCC(=O)NCCNC(=O)CCCC(=O)NN.

What is the InChIKey of N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The InChIKey is BNIRLIKARKQWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H88N12O16/c50-58-46(68)12-2-10-42(64)54-20-22-56-44(66)16-26-60(27-17-45(67)57-23-21-55-43(65)11-3-13-47(69)59-51)24-6-30-74-34-38-76-36-32-72-28-4-18-52-40(62)8-1-9-41(63)53-19-5-29-73-33-37-77-39-35-75-31-7-25-61-48(70)14-15-49(61)71/h14-15H,1-13,16-39,50-51H2,(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69).

What are the key properties of N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide?

N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 1101.31 g/mol, XLogP of -3.16, 52 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[2-[2-[3-[bis[3-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethylamino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 118297800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).