18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C55H100N8O17 — CID 155618325

About 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 155618325) has the molecular formula C55H100N8O17 and a molecular weight of 1145.44 g/mol. Its IUPAC name is 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 155618325
• Molecular Formula: C55H100N8O17
• Molecular Weight: 1145.44 g/mol
• Exact Mass: 1144.72
• IUPAC Name: 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(C)C(=O)COCCOCCNC(=O)COCCOCCNN[C@@H](CCCCN)C(=O)C(=O)C(CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C55H100N8O17/c1-41(2)46(64)39-79-37-35-77-33-31-58-49(67)40-80-38-36-78-34-32-59-63-43(21-17-19-29-56)53(73)52(72)42(26-28-51(70)71)62-54(74)44(22-18-20-30-57)60-48(66)27-25-45(55(75)76)61-47(65)23-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-50(68)69/h41-45,59,63H,3-40,56-57H2,1-2H3,(H,58,67)(H,60,66)(H,61,65)(H,62,74)(H,68,69)(H,70,71)(H,75,76)/t42?,43-,44-,45-/m0/s1
• InChIKey: ZZDLVWDOBUPNNA-BOCLZGQASA-N
• XLogP: 2.76
• TPSA: 392.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 58
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.44
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 155618325) is 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is CC(C)C(=O)COCCOCCNC(=O)COCCOCCNN[C@@H](CCCCN)C(=O)C(=O)C(CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is ZZDLVWDOBUPNNA-BOCLZGQASA-N. The full InChI is InChI=1S/C55H100N8O17/c1-41(2)46(64)39-79-37-35-77-33-31-58-49(67)40-80-38-36-78-34-32-59-63-43(21-17-19-29-56)53(73)52(72)42(26-28-51(70)71)62-54(74)44(22-18-20-30-57)60-48(66)27-25-45(55(75)76)61-47(65)23-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-50(68)69/h41-45,59,63H,3-40,56-57H2,1-2H3,(H,58,67)(H,60,66)(H,61,65)(H,62,74)(H,68,69)(H,70,71)(H,75,76)/t42?,43-,44-,45-/m0/s1.

What are the key properties of 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1145.44 g/mol, XLogP of 2.76, 58 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[[(2S)-6-amino-1-[[(6S)-10-amino-1-carboxy-6-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]hydrazinyl]-4,5-dioxodecan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 155618325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).