5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid

C59H84ClFN12O13 — CID 166167850

IUPAC5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
SMILESC=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)NCCOCCOCCOCCOCCC(=O)N2CCN(c3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3-c3nc4ccc(Cl)cc4[nH]3)CC2)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C59H84ClFN12O13/c1-41-33-43(35-45(61)34-41)47-37-64-58(55(56(47)72-11-7-46(62)8-12-72)57-65-48-4-3-44(60)36-49(48)66-57)73-23-21-71(22-24-73)52(76)9-25-83-27-29-85-31-32-86-30-28-84-26-10-63-51(75)6-5-50(59(81)82)70-19-17-68(39-53(77)78)15-13-67(38-42(2)74)14-16-69(18-20-70)40-54(79)80/h3-4,33-37,46,50,74H,2,5-32,38-40,62H2,1H3,(H,63,75)(H,65,66)(H,77,78)(H,79,80)(H,81,82)
InChIKeyXZMARACJOHXPKC-UHFFFAOYSA-N
MW1223.84 g/mol
LogP3.24
Rot. Bonds30

About 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid

5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid (PubChem CID 166167850) has the molecular formula C59H84ClFN12O13 and a molecular weight of 1223.84 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
PubChem CID166167850
Molecular FormulaC59H84ClFN12O13
Molecular Weight1223.84 g/mol
Exact Mass1222.60
IUPAC Name5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
SMILESC=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)NCCOCCOCCOCCOCCC(=O)N2CCN(c3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3-c3nc4ccc(Cl)cc4[nH]3)CC2)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C59H84ClFN12O13/c1-41-33-43(35-45(61)34-41)47-37-64-58(55(56(47)72-11-7-46(62)8-12-72)57-65-48-4-3-44(60)36-49(48)66-57)73-23-21-71(22-24-73)52(76)9-25-83-27-29-85-31-32-86-30-28-84-26-10-63-51(75)6-5-50(59(81)82)70-19-17-68(39-53(77)78)15-13-67(38-42(2)74)14-16-69(18-20-70)40-54(79)80/h3-4,33-37,46,50,74H,2,5-32,38-40,62H2,1H3,(H,63,75)(H,65,66)(H,77,78)(H,79,80)(H,81,82)
InChIKeyXZMARACJOHXPKC-UHFFFAOYSA-N
XLogP3.24
TPSA305.49 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.84
LogP ≤ 53.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid (CID 166167850) is 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid is C=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)NCCOCCOCCOCCOCCC(=O)N2CCN(c3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3-c3nc4ccc(Cl)cc4[nH]3)CC2)C(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?
The InChIKey is XZMARACJOHXPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H84ClFN12O13/c1-41-33-43(35-45(61)34-41)47-37-64-58(55(56(47)72-11-7-46(62)8-12-72)57-65-48-4-3-44(60)36-49(48)66-57)73-23-21-71(22-24-73)52(76)9-25-83-27-29-85-31-32-86-30-28-84-26-10-63-51(75)6-5-50(59(81)82)70-19-17-68(39-53(77)78)15-13-67(38-42(2)74)14-16-69(18-20-70)40-54(79)80/h3-4,33-37,46,50,74H,2,5-32,38-40,62H2,1H3,(H,63,75)(H,65,66)(H,77,78)(H,79,80)(H,81,82).
What are the key properties of 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?
5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid has a molecular weight of 1223.84 g/mol, XLogP of 3.24, 30 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[3-[4-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 166167850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).