2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C59H85ClF3N9O17 — CID 171803914

IUPAC2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C59H85ClF3N9O17/c1-68(51-6-3-4-7-52(51)80-2)58(79)48-39-47(49-42-67-54(59(61,62)63)38-46(49)41-64)50(60)40-53(48)89-21-5-8-55(74)66-10-23-82-25-27-84-29-31-86-33-35-88-37-36-87-34-32-85-30-28-83-26-24-81-22-9-65-45-72-17-12-69(19-20-73)11-13-70(43-56(75)76)14-15-71(16-18-72)44-57(77)78/h3-4,6-7,20,38-40,42,65H,5,8-19,21-37,43-45H2,1-2H3,(H,66,74)(H,75,76)(H,77,78)
InChIKeyMUAWEPAUBPRZKN-UHFFFAOYSA-N
MW1284.82 g/mol
LogP3.12
Rot. Bonds44

About 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171803914) has the molecular formula C59H85ClF3N9O17 and a molecular weight of 1284.82 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171803914
Molecular FormulaC59H85ClF3N9O17
Molecular Weight1284.82 g/mol
Exact Mass1283.57
IUPAC Name2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C59H85ClF3N9O17/c1-68(51-6-3-4-7-52(51)80-2)58(79)48-39-47(49-42-67-54(59(61,62)63)38-46(49)41-64)50(60)40-53(48)89-21-5-8-55(74)66-10-23-82-25-27-84-29-31-86-33-35-88-37-36-87-34-32-85-30-28-83-26-24-81-22-9-65-45-72-17-12-69(19-20-73)11-13-70(43-56(75)76)14-15-71(16-18-72)44-57(77)78/h3-4,6-7,20,38-40,42,65H,5,8-19,21-37,43-45H2,1-2H3,(H,66,74)(H,75,76)(H,77,78)
InChIKeyMUAWEPAUBPRZKN-UHFFFAOYSA-N
XLogP3.12
TPSA295.05 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001284.82
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171803914) is 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MUAWEPAUBPRZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H85ClF3N9O17/c1-68(51-6-3-4-7-52(51)80-2)58(79)48-39-47(49-42-67-54(59(61,62)63)38-46(49)41-64)50(60)40-53(48)89-21-5-8-55(74)66-10-23-82-25-27-84-29-31-86-33-35-88-37-36-87-34-32-85-30-28-83-26-24-81-22-9-65-45-72-17-12-69(19-20-73)11-13-70(43-56(75)76)14-15-71(16-18-72)44-57(77)78/h3-4,6-7,20,38-40,42,65H,5,8-19,21-37,43-45H2,1-2H3,(H,66,74)(H,75,76)(H,77,78).
What are the key properties of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1284.82 g/mol, XLogP of 3.12, 44 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171803914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).