2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C55H95N17O17 — CID 59400896

About 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 59400896) has the molecular formula C55H95N17O17 and a molecular weight of 1266.47 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 59400896
• Molecular Formula: C55H95N17O17
• Molecular Weight: 1266.47 g/mol
• Exact Mass: 1265.71
• IUPAC Name: 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• SMILES: CCCCC(NC(=O)C(CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC1=NNNN1)C(=O)NC
• InChI: InChI=1S/C55H95N17O17/c1-3-4-18-38(51(83)57-2)64-54(86)41(29-60-47(77)31-72(32-49(79)80)33-50(81)82)67-53(85)40(27-37-28-58-36-62-37)66-52(84)39(21-22-43(56)74)65-55(87)42(34-73)63-46(76)30-61-48(78)35-89-26-25-88-24-23-59-45(75)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-44-68-70-71-69-44/h28,36,38-42,70-71,73H,3-27,29-35H2,1-2H3,(H2,56,74)(H,57,83)(H,58,62)(H,59,75)(H,60,77)(H,61,78)(H,63,76)(H,64,86)(H,65,87)(H,66,84)(H,67,85)(H,68,69)(H,79,80)(H,81,82)
• InChIKey: XWFQTWPHILHRMW-UHFFFAOYSA-N
• XLogP: -3.80
• TPSA: 498.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 53
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.47
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 59400896) is 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is CCCCC(NC(=O)C(CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC1=NNNN1)C(=O)NC.

What is the InChIKey of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is XWFQTWPHILHRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H95N17O17/c1-3-4-18-38(51(83)57-2)64-54(86)41(29-60-47(77)31-72(32-49(79)80)33-50(81)82)67-53(85)40(27-37-28-58-36-62-37)66-52(84)39(21-22-43(56)74)65-55(87)42(34-73)63-46(76)30-61-48(78)35-89-26-25-88-24-23-59-45(75)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-44-68-70-71-69-44/h28,36,38-42,70-71,73H,3-27,29-35H2,1-2H3,(H2,56,74)(H,57,83)(H,58,62)(H,59,75)(H,60,77)(H,61,78)(H,63,76)(H,64,86)(H,65,87)(H,66,84)(H,67,85)(H,68,69)(H,79,80)(H,81,82).

What are the key properties of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1266.47 g/mol, XLogP of -3.80, 53 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 59400896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).