16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

C54H99N11O20 — CID 59400907

About 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (PubChem CID 59400907) has the molecular formula C54H99N11O20 and a molecular weight of 1222.44 g/mol. Its IUPAC name is 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• PubChem CID: 59400907
• Molecular Formula: C54H99N11O20
• Molecular Weight: 1222.44 g/mol
• Exact Mass: 1221.71
• IUPAC Name: 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](CCCCNC(O)CN(CC(=O)O)CC(O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)NC
• InChI: InChI=1S/C54H99N11O20/c1-3-4-19-37(50(79)56-2)61-51(80)38(20-17-18-25-57-45(71)31-65(32-48(75)76)33-49(77)78)62-54(83)41(35-67)64-52(81)39(23-24-42(55)68)63-53(82)40(34-66)60-44(70)30-59-46(72)36-85-29-28-84-27-26-58-43(69)21-15-13-11-9-7-5-6-8-10-12-14-16-22-47(73)74/h37-41,45,48,57,66-67,71,75-76H,3-36H2,1-2H3,(H2,55,68)(H,56,79)(H,58,69)(H,59,72)(H,60,70)(H,61,80)(H,62,83)(H,63,82)(H,64,81)(H,73,74)(H,77,78)/t37-,38-,39-,40-,41-,45?/m0/s1
• InChIKey: JLYOYZJRSFOZLC-ZJQCPUGISA-N
• XLogP: -3.82
• TPSA: 485.37 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 55
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.44
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (CID 59400907) is 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is CCCC[C@H](NC(=O)[C@H](CCCCNC(O)CN(CC(=O)O)CC(O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)NC.

What is the InChIKey of 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The InChIKey is JLYOYZJRSFOZLC-ZJQCPUGISA-N. The full InChI is InChI=1S/C54H99N11O20/c1-3-4-19-37(50(79)56-2)61-51(80)38(20-17-18-25-57-45(71)31-65(32-48(75)76)33-49(77)78)62-54(83)41(35-67)64-52(81)39(23-24-42(55)68)63-53(82)40(34-66)60-44(70)30-59-46(72)36-85-29-28-84-27-26-58-43(69)21-15-13-11-9-7-5-6-8-10-12-14-16-22-47(73)74/h37-41,45,48,57,66-67,71,75-76H,3-36H2,1-2H3,(H2,55,68)(H,56,79)(H,58,69)(H,59,72)(H,60,70)(H,61,80)(H,62,83)(H,63,82)(H,64,81)(H,73,74)(H,77,78)/t37-,38-,39-,40-,41-,45?/m0/s1.

What are the key properties of 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid has a molecular weight of 1222.44 g/mol, XLogP of -3.82, 55 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-[[2-[carboxymethyl(2,2-dihydroxyethyl)amino]-1-hydroxyethyl]amino]-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 59400907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).