2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C64H53F6N9O12 — CID 126690614

IUPAC2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(COc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(C(C)C)no9)cc8)cc7)c(C(F)(F)F)c6)nc5)no4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C64H53F6N9O12/c1-36(2)57-74-59(90-76-57)39-8-4-37(5-9-39)31-78(33-55(82)83)61(86)42-14-21-47(22-15-42)73-54(81)27-44-18-25-50(29-52(44)64(68,69)70)89-35-48-23-16-45(30-71-48)58-75-60(91-77-58)40-10-6-38(7-11-40)32-79(34-56(84)85)62(87)41-12-19-46(20-13-41)72-53(80)26-43-17-24-49(88-3)28-51(43)63(65,66)67/h4-25,28-30,36H,26-27,31-35H2,1-3H3,(H,72,80)(H,73,81)(H,82,83)(H,84,85)
InChIKeyMXEVBROOVKMPHA-UHFFFAOYSA-N
MW1254.17 g/mol
LogP11.41
Rot. Bonds24

About 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 126690614) has the molecular formula C64H53F6N9O12 and a molecular weight of 1254.17 g/mol. Its IUPAC name is 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
PubChem CID126690614
Molecular FormulaC64H53F6N9O12
Molecular Weight1254.17 g/mol
Exact Mass1253.37
IUPAC Name2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(COc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(C(C)C)no9)cc8)cc7)c(C(F)(F)F)c6)nc5)no4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C64H53F6N9O12/c1-36(2)57-74-59(90-76-57)39-8-4-37(5-9-39)31-78(33-55(82)83)61(86)42-14-21-47(22-15-42)73-54(81)27-44-18-25-50(29-52(44)64(68,69)70)89-35-48-23-16-45(30-71-48)58-75-60(91-77-58)40-10-6-38(7-11-40)32-79(34-56(84)85)62(87)41-12-19-46(20-13-41)72-53(80)26-43-17-24-49(88-3)28-51(43)63(65,66)67/h4-25,28-30,36H,26-27,31-35H2,1-3H3,(H,72,80)(H,73,81)(H,82,83)(H,84,85)
InChIKeyMXEVBROOVKMPHA-UHFFFAOYSA-N
XLogP11.41
TPSA282.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.17
LogP ≤ 511.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 126690614) is 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(COc6ccc(CC(=O)Nc7ccc(C(=O)N(CC(=O)O)Cc8ccc(-c9nc(C(C)C)no9)cc8)cc7)c(C(F)(F)F)c6)nc5)no4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is MXEVBROOVKMPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53F6N9O12/c1-36(2)57-74-59(90-76-57)39-8-4-37(5-9-39)31-78(33-55(82)83)61(86)42-14-21-47(22-15-42)73-54(81)27-44-18-25-50(29-52(44)64(68,69)70)89-35-48-23-16-45(30-71-48)58-75-60(91-77-58)40-10-6-38(7-11-40)32-79(34-56(84)85)62(87)41-12-19-46(20-13-41)72-53(80)26-43-17-24-49(88-3)28-51(43)63(65,66)67/h4-25,28-30,36H,26-27,31-35H2,1-3H3,(H,72,80)(H,73,81)(H,82,83)(H,84,85).
What are the key properties of 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 1254.17 g/mol, XLogP of 11.41, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[6-[[4-[2-[4-[carboxymethyl-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 126690614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).