2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C58H101N17O17 — CID 59400853

About 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 59400853) has the molecular formula C58H101N17O17 and a molecular weight of 1308.55 g/mol. Its IUPAC name is 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 59400853
• Molecular Formula: C58H101N17O17
• Molecular Weight: 1308.55 g/mol
• Exact Mass: 1307.76
• IUPAC Name: 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• SMILES: CCCCC(NC(=O)C(CCCCNC(=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/C58H101N17O17/c1-3-4-20-41(54(86)60-2)67-55(87)42(21-18-19-26-62-50(80)34-75(35-52(82)83)36-53(84)85)68-57(89)44(31-40-32-61-39-65-40)70-56(88)43(24-25-46(59)77)69-58(90)45(37-76)66-49(79)33-64-51(81)38-92-30-29-91-28-27-63-48(78)23-17-15-13-11-9-7-5-6-8-10-12-14-16-22-47-71-73-74-72-47/h32,39,41-45,73-74,76H,3-31,33-38H2,1-2H3,(H2,59,77)(H,60,86)(H,61,65)(H,62,80)(H,63,78)(H,64,81)(H,66,79)(H,67,87)(H,68,89)(H,69,90)(H,70,88)(H,71,72)(H,82,83)(H,84,85)
• InChIKey: KGMUXCGKKQSNJK-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 498.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 56
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.55
LogP ≤ 5	-2.63
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-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 59400853) is 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is CCCCC(NC(=O)C(CCCCNC(=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-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is KGMUXCGKKQSNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H101N17O17/c1-3-4-20-41(54(86)60-2)67-55(87)42(21-18-19-26-62-50(80)34-75(35-52(82)83)36-53(84)85)68-57(89)44(31-40-32-61-39-65-40)70-56(88)43(24-25-46(59)77)69-58(90)45(37-76)66-49(79)33-64-51(81)38-92-30-29-91-28-27-63-48(78)23-17-15-13-11-9-7-5-6-8-10-12-14-16-22-47-71-73-74-72-47/h32,39,41-45,73-74,76H,3-31,33-38H2,1-2H3,(H2,59,77)(H,60,86)(H,61,65)(H,62,80)(H,63,78)(H,64,81)(H,66,79)(H,67,87)(H,68,89)(H,69,90)(H,70,88)(H,71,72)(H,82,83)(H,84,85).

What are the key properties of 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1308.55 g/mol, XLogP of -2.63, 56 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[[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]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 59400853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).