2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid

C61H95N9O18S — CID 159074513

IUPAC2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid
SMILESO=COCC1CNC(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCCC(=O)CCc3ccc(-c4nncnn4)cc3)cc2)NC(COC=O)CN1
InChIInChI=1S/C61H95N9O18S/c71-47-87-44-53-42-64-57(41-59(75)76)58(67-54(43-63-53)45-88-48-72)40-50-11-16-52(17-12-50)68-61(89)62-19-2-1-3-20-77-22-24-79-26-28-81-30-32-83-34-36-85-38-39-86-37-35-84-33-31-82-29-27-80-25-23-78-21-5-8-55(73)6-4-7-56(74)18-13-49-9-14-51(15-10-49)60-69-65-46-66-70-60/h9-12,14-17,46-48,53-54,57-58,63-64,67H,1-8,13,18-45H2,(H,75,76)(H2,62,68,89)
InChIKeyNGOGAKZXRWOONS-UHFFFAOYSA-N
MW1274.54 g/mol
LogP2.90
Rot. Bonds56

About 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid

2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid (PubChem CID 159074513) has the molecular formula C61H95N9O18S and a molecular weight of 1274.54 g/mol. Its IUPAC name is 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid
PubChem CID159074513
Molecular FormulaC61H95N9O18S
Molecular Weight1274.54 g/mol
Exact Mass1273.65
IUPAC Name2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid
SMILESO=COCC1CNC(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCCC(=O)CCc3ccc(-c4nncnn4)cc3)cc2)NC(COC=O)CN1
InChIInChI=1S/C61H95N9O18S/c71-47-87-44-53-42-64-57(41-59(75)76)58(67-54(43-63-53)45-88-48-72)40-50-11-16-52(17-12-50)68-61(89)62-19-2-1-3-20-77-22-24-79-26-28-81-30-32-83-34-36-85-38-39-86-37-35-84-33-31-82-29-27-80-25-23-78-21-5-8-55(73)6-4-7-56(74)18-13-49-9-14-51(15-10-49)60-69-65-46-66-70-60/h9-12,14-17,46-48,53-54,57-58,63-64,67H,1-8,13,18-45H2,(H,75,76)(H2,62,68,89)
InChIKeyNGOGAKZXRWOONS-UHFFFAOYSA-N
XLogP2.90
TPSA328.05 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds56
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.54
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid with MolForge

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Related Compounds

2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid
CID 159074512
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 158829433
1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione
CID 158860788
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
CID 119252599
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide
CID 120567033
3-(dimethylamino)-N-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 169225264
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid
CID 123804497
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166501528

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid?
The IUPAC name of 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid (CID 159074513) is 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid is O=COCC1CNC(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCCC(=O)CCc3ccc(-c4nncnn4)cc3)cc2)NC(COC=O)CN1.
What is the InChIKey of 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid?
The InChIKey is NGOGAKZXRWOONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H95N9O18S/c71-47-87-44-53-42-64-57(41-59(75)76)58(67-54(43-63-53)45-88-48-72)40-50-11-16-52(17-12-50)68-61(89)62-19-2-1-3-20-77-22-24-79-26-28-81-30-32-83-34-36-85-38-39-86-37-35-84-33-31-82-29-27-80-25-23-78-21-5-8-55(73)6-4-7-56(74)18-13-49-9-14-51(15-10-49)60-69-65-46-66-70-60/h9-12,14-17,46-48,53-54,57-58,63-64,67H,1-8,13,18-45H2,(H,75,76)(H2,62,68,89).
What are the key properties of 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid?
2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid has a molecular weight of 1274.54 g/mol, XLogP of 2.90, 56 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid is sourced from PubChem (CID 159074513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).