1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide

C83H88F2N16O9 — CID 139554270

IUPAC1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(O)(c4cccc(NC(CCc5ccccc5)C(=O)N5CC(O)(c6ccccc6)CC5C(=O)NCc5ccnc(N)c5)c4)CN3C(=O)C(N)CCc3ccccc3)c(-c3ccc(CCC(N)C(=O)N4CC(O)(c5ccc(F)c(F)c5)CC4C(=O)NCc4ccnc(N)c4)cc3)cc21
InChIInChI=1S/C83H88F2N16O9/c1-98-69-41-62(56-25-20-53(21-26-56)23-30-66(87)79(106)100-50-83(110,60-27-28-63(84)64(85)40-60)44-70(100)75(102)92-45-54-32-34-90-73(88)36-54)57(38-68(69)96-97-98)47-94-77(104)71-43-82(109,49-99(71)78(105)65(86)29-22-51-12-5-2-6-13-51)59-18-11-19-61(39-59)95-67(31-24-52-14-7-3-8-15-52)80(107)101-48-81(108,58-16-9-4-10-17-58)42-72(101)76(103)93-46-55-33-35-91-74(89)37-55/h2-21,25-28,32-41,65-67,70-72,95,108-110H,22-24,29-31,42-50,86-87H2,1H3,(H2,88,90)(H2,89,91)(H,92,102)(H,93,103)(H,94,104)
InChIKeySAUPJJGXROZFQM-UHFFFAOYSA-N
MW1491.72 g/mol
LogP6.22
Rot. Bonds27

About 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide

1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide (PubChem CID 139554270) has the molecular formula C83H88F2N16O9 and a molecular weight of 1491.72 g/mol. Its IUPAC name is 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide
PubChem CID139554270
Molecular FormulaC83H88F2N16O9
Molecular Weight1491.72 g/mol
Exact Mass1490.69
IUPAC Name1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(O)(c4cccc(NC(CCc5ccccc5)C(=O)N5CC(O)(c6ccccc6)CC5C(=O)NCc5ccnc(N)c5)c4)CN3C(=O)C(N)CCc3ccccc3)c(-c3ccc(CCC(N)C(=O)N4CC(O)(c5ccc(F)c(F)c5)CC4C(=O)NCc4ccnc(N)c4)cc3)cc21
InChIInChI=1S/C83H88F2N16O9/c1-98-69-41-62(56-25-20-53(21-26-56)23-30-66(87)79(106)100-50-83(110,60-27-28-63(84)64(85)40-60)44-70(100)75(102)92-45-54-32-34-90-73(88)36-54)57(38-68(69)96-97-98)47-94-77(104)71-43-82(109,49-99(71)78(105)65(86)29-22-51-12-5-2-6-13-51)59-18-11-19-61(39-59)95-67(31-24-52-14-7-3-8-15-52)80(107)101-48-81(108,58-16-9-4-10-17-58)42-72(101)76(103)93-46-55-33-35-91-74(89)37-55/h2-21,25-28,32-41,65-67,70-72,95,108-110H,22-24,29-31,42-50,86-87H2,1H3,(H2,88,90)(H2,89,91)(H,92,102)(H,93,103)(H,94,104)
InChIKeySAUPJJGXROZFQM-UHFFFAOYSA-N
XLogP6.22
TPSA381.52 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001491.72
LogP ≤ 56.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide (CID 139554270) is 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(O)(c4cccc(NC(CCc5ccccc5)C(=O)N5CC(O)(c6ccccc6)CC5C(=O)NCc5ccnc(N)c5)c4)CN3C(=O)C(N)CCc3ccccc3)c(-c3ccc(CCC(N)C(=O)N4CC(O)(c5ccc(F)c(F)c5)CC4C(=O)NCc4ccnc(N)c4)cc3)cc21.
What is the InChIKey of 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is SAUPJJGXROZFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H88F2N16O9/c1-98-69-41-62(56-25-20-53(21-26-56)23-30-66(87)79(106)100-50-83(110,60-27-28-63(84)64(85)40-60)44-70(100)75(102)92-45-54-32-34-90-73(88)36-54)57(38-68(69)96-97-98)47-94-77(104)71-43-82(109,49-99(71)78(105)65(86)29-22-51-12-5-2-6-13-51)59-18-11-19-61(39-59)95-67(31-24-52-14-7-3-8-15-52)80(107)101-48-81(108,58-16-9-4-10-17-58)42-72(101)76(103)93-46-55-33-35-91-74(89)37-55/h2-21,25-28,32-41,65-67,70-72,95,108-110H,22-24,29-31,42-50,86-87H2,1H3,(H2,88,90)(H2,89,91)(H,92,102)(H,93,103)(H,94,104).
What are the key properties of 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide?
1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 1491.72 g/mol, XLogP of 6.22, 27 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-[[6-[4-[3-amino-4-[2-[(2-amino-4-pyridinyl)methylcarbamoyl]-4-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]phenyl]-1-methylbenzotriazol-5-yl]methylcarbamoyl]-1-(2-amino-4-phenylbutanoyl)-3-hydroxypyrrolidin-3-yl]anilino]-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139554270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).