N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C64H66BrF3N12O5 — CID 139553416

IUPACN-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4Cc3ccccc3C3CNC(C(=O)N4CC(Cc5ccc(Br)cc5)CC4C(=O)NCc4ccc5c(c4)nnn5C)C3)N(C(=O)C3CC(c4ccc(C(F)(F)F)cc4)CN3)C2)cc1
InChIInChI=1S/C64H66BrF3N12O5/c1-77-56-21-11-40(25-52(56)73-75-77)31-71-61(82)59-27-42(23-38-7-17-49(65)18-8-38)35-79(59)63(84)55-30-47(34-70-55)51-6-4-3-5-45(51)37-80-57-22-12-41(26-53(57)74-76-80)32-72-60(81)58-28-43(24-39-9-19-50(85-2)20-10-39)36-78(58)62(83)54-29-46(33-69-54)44-13-15-48(16-14-44)64(66,67)68/h3-22,25-26,42-43,46-47,54-55,58-59,69-70H,23-24,27-37H2,1-2H3,(H,71,82)(H,72,81)
InChIKeyHZDOPYKYRUFVLR-UHFFFAOYSA-N
MW1220.21 g/mol
LogP7.99
Rot. Bonds17

About N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139553416) has the molecular formula C64H66BrF3N12O5 and a molecular weight of 1220.21 g/mol. Its IUPAC name is N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID139553416
Molecular FormulaC64H66BrF3N12O5
Molecular Weight1220.21 g/mol
Exact Mass1218.44
IUPAC NameN-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4Cc3ccccc3C3CNC(C(=O)N4CC(Cc5ccc(Br)cc5)CC4C(=O)NCc4ccc5c(c4)nnn5C)C3)N(C(=O)C3CC(c4ccc(C(F)(F)F)cc4)CN3)C2)cc1
InChIInChI=1S/C64H66BrF3N12O5/c1-77-56-21-11-40(25-52(56)73-75-77)31-71-61(82)59-27-42(23-38-7-17-49(65)18-8-38)35-79(59)63(84)55-30-47(34-70-55)51-6-4-3-5-45(51)37-80-57-22-12-41(26-53(57)74-76-80)32-72-60(81)58-28-43(24-39-9-19-50(85-2)20-10-39)36-78(58)62(83)54-29-46(33-69-54)44-13-15-48(16-14-44)64(66,67)68/h3-22,25-26,42-43,46-47,54-55,58-59,69-70H,23-24,27-37H2,1-2H3,(H,71,82)(H,72,81)
InChIKeyHZDOPYKYRUFVLR-UHFFFAOYSA-N
XLogP7.99
TPSA193.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.21
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139553416) is N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4Cc3ccccc3C3CNC(C(=O)N4CC(Cc5ccc(Br)cc5)CC4C(=O)NCc4ccc5c(c4)nnn5C)C3)N(C(=O)C3CC(c4ccc(C(F)(F)F)cc4)CN3)C2)cc1.
What is the InChIKey of N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is HZDOPYKYRUFVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66BrF3N12O5/c1-77-56-21-11-40(25-52(56)73-75-77)31-71-61(82)59-27-42(23-38-7-17-49(65)18-8-38)35-79(59)63(84)55-30-47(34-70-55)51-6-4-3-5-45(51)37-80-57-22-12-41(26-53(57)74-76-80)32-72-60(81)58-28-43(24-39-9-19-50(85-2)20-10-39)36-78(58)62(83)54-29-46(33-69-54)44-13-15-48(16-14-44)64(66,67)68/h3-22,25-26,42-43,46-47,54-55,58-59,69-70H,23-24,27-37H2,1-2H3,(H,71,82)(H,72,81).
What are the key properties of N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1220.21 g/mol, XLogP of 7.99, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-[5-[4-[(4-bromophenyl)methyl]-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]phenyl]methyl]benzotriazol-5-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1-[4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).