[3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate

C65H123N15O14 — CID 167675318

About [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate

[3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate (PubChem CID 167675318) has the molecular formula C65H123N15O14 and a molecular weight of 1338.79 g/mol. Its IUPAC name is [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate.

Molecular Properties

• Compound Name: [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate
• PubChem CID: 167675318
• Molecular Formula: C65H123N15O14
• Molecular Weight: 1338.79 g/mol
• Exact Mass: 1337.94
• IUPAC Name: [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate
• SMILES: CCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)NC(CC(=O)CC(CC(=O)NCCNCCNC(COC(=O)CCCN(CC)CC)NC=O)C(=O)NCCCC)C(=O)NCCNCCNC(COC(=O)CCCN(CC)CC)C(N)=O
• InChI: InChI=1S/C65H123N15O14/c1-9-17-20-22-29-71-57(84)45-53(77-58(85)42-49(12-4)62(89)74-30-23-21-18-10-2)65(92)78-52(64(91)75-38-34-67-31-35-69-54(61(66)88)46-93-59(86)26-24-39-79(13-5)14-6)44-51(82)41-50(63(90)73-28-19-11-3)43-56(83)72-37-33-68-32-36-70-55(76-48-81)47-94-60(87)27-25-40-80(15-7)16-8/h48-50,52-55,67-70H,9-47H2,1-8H3,(H2,66,88)(H,71,84)(H,72,83)(H,73,90)(H,74,89)(H,75,91)(H,76,81)(H,77,85)(H,78,92)
• InChIKey: YANDYYAGNFUZRZ-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 400.16 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 63
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.79
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate?

The IUPAC name of [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate (CID 167675318) is [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate.

What is the SMILES notation for [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate?

The canonical SMILES for [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate is CCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)NC(CC(=O)CC(CC(=O)NCCNCCNC(COC(=O)CCCN(CC)CC)NC=O)C(=O)NCCCC)C(=O)NCCNCCNC(COC(=O)CCCN(CC)CC)C(N)=O.

What is the InChIKey of [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate?

The InChIKey is YANDYYAGNFUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H123N15O14/c1-9-17-20-22-29-71-57(84)45-53(77-58(85)42-49(12-4)62(89)74-30-23-21-18-10-2)65(92)78-52(64(91)75-38-34-67-31-35-69-54(61(66)88)46-93-59(86)26-24-39-79(13-5)14-6)44-51(82)41-50(63(90)73-28-19-11-3)43-56(83)72-37-33-68-32-36-70-55(76-48-81)47-94-60(87)27-25-40-80(15-7)16-8/h48-50,52-55,67-70H,9-47H2,1-8H3,(H2,66,88)(H,71,84)(H,72,83)(H,73,90)(H,74,89)(H,75,91)(H,76,81)(H,77,85)(H,78,92).

What are the key properties of [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate?

[3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate has a molecular weight of 1338.79 g/mol, XLogP of 0.27, 63 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate is sourced from PubChem (CID 167675318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).