2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium — IUPAC name, SMILES, InChIKey & properties

Name: 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 161296699) has the molecular formula C76H129N12O20+ and a molecular weight of 1530.93 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name	2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
PubChem CID	161296699
Molecular Formula	C76H129N12O20+
Molecular Weight	1530.93 g/mol
Exact Mass	1529.94
IUPAC Name	2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
SMILES	CC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCC/C(=N\CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)C1=NN)NC(=O)CCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1
InChI	InChI=1S/C76H128N12O20/c1-57(2)71(75(96)85-65(24-19-33-78-59(5)89)73(94)83-61-28-26-60(27-29-61)54-108-76(97)58(3)4)86-74(95)64(84-68(91)31-39-99-43-47-103-51-53-105-49-45-101-41-36-82-69(92)55-106-62-20-13-10-9-11-14-21-62)23-17-18-32-80-70(93)56-107-66-25-16-12-15-22-63(72(66)87-77)79-35-40-100-44-48-104-52-50-102-46-42-98-38-30-67(90)81-34-37-88(6,7)8/h26-29,57-58,62,64-66,71H,9-13,15-20,22-25,30-56H2,1-8H3,(H9-,77,78,79,80,81,82,83,84,85,86,89,90,91,92,93,94,95,96)/p+1/t62?,64-,65+,66?,71+/m1/s1
InChIKey	ZZPWRBZPXCPZKY-HIDSDETGSA-O
XLogP	2.95
TPSA	402.14 Å²
H-Bond Donors	9
H-Bond Acceptors	23
Rotatable Bonds	59
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.93
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 161296699) is 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is CC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCC/C(=N\CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)C1=NN)NC(=O)CCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is ZZPWRBZPXCPZKY-HIDSDETGSA-O. The full InChI is InChI=1S/C76H128N12O20/c1-57(2)71(75(96)85-65(24-19-33-78-59(5)89)73(94)83-61-28-26-60(27-29-61)54-108-76(97)58(3)4)86-74(95)64(84-68(91)31-39-99-43-47-103-51-53-105-49-45-101-41-36-82-69(92)55-106-62-20-13-10-9-11-14-21-62)23-17-18-32-80-70(93)56-107-66-25-16-12-15-22-63(72(66)87-77)79-35-40-100-44-48-104-52-50-102-46-42-98-38-30-67(90)81-34-37-88(6,7)8/h26-29,57-58,62,64-66,71H,9-13,15-20,22-25,30-56H2,1-8H3,(H9-,77,78,79,80,81,82,83,84,85,86,89,90,91,92,93,94,95,96)/p+1/t62?,64-,65+,66?,71+/m1/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(2S)-1-[[(2S)-5-acetamido-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 161296699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).