18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid

C50H89N5O16 — CID 163427736

About 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 163427736) has the molecular formula C50H89N5O16 and a molecular weight of 1016.28 g/mol. Its IUPAC name is 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 163427736
• Molecular Formula: C50H89N5O16
• Molecular Weight: 1016.28 g/mol
• Exact Mass: 1015.63
• IUPAC Name: 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CCC(CCCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(N)=O)C(=O)O)C(=O)OC
• InChI: InChI=1S/C50H89N5O16/c1-3-39(50(66)67-2)21-18-19-29-52-43(57)28-27-42(49(64)65)55-46(60)38-71-36-34-69-32-30-53-45(59)37-70-35-33-68-31-20-22-40(56)25-26-41(48(51)63)54-44(58)23-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-47(61)62/h39,41-42H,3-38H2,1-2H3,(H2,51,63)(H,52,57)(H,53,59)(H,54,58)(H,55,60)(H,61,62)(H,64,65)/t39?,41-,42-/m0/s1
• InChIKey: ANYMSACNNIAYPC-OGUYXRRZSA-N
• XLogP: 4.43
• TPSA: 314.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 51
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.28
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid (CID 163427736) is 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid is CCC(CCCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(N)=O)C(=O)O)C(=O)OC.

What is the InChIKey of 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is ANYMSACNNIAYPC-OGUYXRRZSA-N. The full InChI is InChI=1S/C50H89N5O16/c1-3-39(50(66)67-2)21-18-19-29-52-43(57)28-27-42(49(64)65)55-46(60)38-71-36-34-69-32-30-53-45(59)37-70-35-33-68-31-20-22-40(56)25-26-41(48(51)63)54-44(58)23-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-47(61)62/h39,41-42H,3-38H2,1-2H3,(H2,51,63)(H,52,57)(H,53,59)(H,54,58)(H,55,60)(H,61,62)(H,64,65)/t39?,41-,42-/m0/s1.

What are the key properties of 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 1016.28 g/mol, XLogP of 4.43, 51 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 163427736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).