4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid

C61H97N7O19 — CID 161003521

About 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid

4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid (PubChem CID 161003521) has the molecular formula C61H97N7O19 and a molecular weight of 1232.48 g/mol. Its IUPAC name is 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
• PubChem CID: 161003521
• Molecular Formula: C61H97N7O19
• Molecular Weight: 1232.48 g/mol
• Exact Mass: 1231.68
• IUPAC Name: 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
• SMILES: CCCOCC(=O)NCCCC[C@H](CC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@@H](O)Cc1cnc[nH]1)C(C)=O
• InChI: InChI=1S/C61H97N7O19/c1-3-29-84-41-57(75)63-26-12-10-16-47(45(2)69)37-53(71)51(66-40-55(73)54(72)38-48-39-62-44-67-48)18-11-13-27-64-58(76)42-86-36-34-83-32-28-65-59(77)43-85-35-33-82-30-15-17-49(70)22-25-52(61(80)81)68-56(74)19-9-7-5-4-6-8-14-31-87-50-23-20-46(21-24-50)60(78)79/h20-21,23-24,39,44,47,51-52,54,66,72H,3-19,22,25-38,40-43H2,1-2H3,(H,62,67)(H,63,75)(H,64,76)(H,65,77)(H,68,74)(H,78,79)(H,80,81)/t47-,51+,52+,54+/m1/s1
• InChIKey: LSIZXGCFECQAGJ-ZSMMRKJZSA-N
• XLogP: 3.78
• TPSA: 375.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 58
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.48
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid?

The IUPAC name of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid (CID 161003521) is 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid.

What is the SMILES notation for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid?

The canonical SMILES for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid is CCCOCC(=O)NCCCC[C@H](CC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@@H](O)Cc1cnc[nH]1)C(C)=O.

What is the InChIKey of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid?

The InChIKey is LSIZXGCFECQAGJ-ZSMMRKJZSA-N. The full InChI is InChI=1S/C61H97N7O19/c1-3-29-84-41-57(75)63-26-12-10-16-47(45(2)69)37-53(71)51(66-40-55(73)54(72)38-48-39-62-44-67-48)18-11-13-27-64-58(76)42-86-36-34-83-32-28-65-59(77)43-85-35-33-82-30-15-17-49(70)22-25-52(61(80)81)68-56(74)19-9-7-5-4-6-8-14-31-87-50-23-20-46(21-24-50)60(78)79/h20-21,23-24,39,44,47,51-52,54,66,72H,3-19,22,25-38,40-43H2,1-2H3,(H,62,67)(H,63,75)(H,64,76)(H,65,77)(H,68,74)(H,78,79)(H,80,81)/t47-,51+,52+,54+/m1/s1.

What are the key properties of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid?

4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid has a molecular weight of 1232.48 g/mol, XLogP of 3.78, 58 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 161003521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).