(3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

C63H77F3N12O9 — CID 71457578

IUPAC(3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C61H76N12O7.C2HF3O2/c1-5-46(62-3)56(75)67-53-42(27-29-44-31-33-49(72(44)60(53)79)58(77)65-51(38-19-11-7-12-20-38)39-21-13-8-14-22-39)35-64-55(74)48-37-71(70-69-48)36-43-28-30-45-32-34-50(73(45)61(80)54(43)68-57(76)47(6-2)63-4)59(78)66-52(40-23-15-9-16-24-40)41-25-17-10-18-26-41;3-2(4,5)1(6)7/h7-26,37,42-47,49-54,62-63H,5-6,27-36H2,1-4H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76);(H,6,7)/t42-,43-,44+,45+,46+,47+,49+,50+,53+,54-;/m1./s1
InChIKeyOOVNNDCCJVLZJA-OLPMTOAKSA-N
MW1203.38 g/mol
LogP4.96
Rot. Bonds21

About (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71457578) has the molecular formula C63H77F3N12O9 and a molecular weight of 1203.38 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71457578
Molecular FormulaC63H77F3N12O9
Molecular Weight1203.38 g/mol
Exact Mass1202.59
IUPAC Name(3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C61H76N12O7.C2HF3O2/c1-5-46(62-3)56(75)67-53-42(27-29-44-31-33-49(72(44)60(53)79)58(77)65-51(38-19-11-7-12-20-38)39-21-13-8-14-22-39)35-64-55(74)48-37-71(70-69-48)36-43-28-30-45-32-34-50(73(45)61(80)54(43)68-57(76)47(6-2)63-4)59(78)66-52(40-23-15-9-16-24-40)41-25-17-10-18-26-41;3-2(4,5)1(6)7/h7-26,37,42-47,49-54,62-63H,5-6,27-36H2,1-4H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76);(H,6,7)/t42-,43-,44+,45+,46+,47+,49+,50+,53+,54-;/m1./s1
InChIKeyOOVNNDCCJVLZJA-OLPMTOAKSA-N
XLogP4.96
TPSA278.19 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.38
LogP ≤ 54.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 71457578) is (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OOVNNDCCJVLZJA-OLPMTOAKSA-N. The full InChI is InChI=1S/C61H76N12O7.C2HF3O2/c1-5-46(62-3)56(75)67-53-42(27-29-44-31-33-49(72(44)60(53)79)58(77)65-51(38-19-11-7-12-20-38)39-21-13-8-14-22-39)35-64-55(74)48-37-71(70-69-48)36-43-28-30-45-32-34-50(73(45)61(80)54(43)68-57(76)47(6-2)63-4)59(78)66-52(40-23-15-9-16-24-40)41-25-17-10-18-26-41;3-2(4,5)1(6)7/h7-26,37,42-47,49-54,62-63H,5-6,27-36H2,1-4H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76);(H,6,7)/t42-,43-,44+,45+,46+,47+,49+,50+,53+,54-;/m1./s1.
What are the key properties of (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1203.38 g/mol, XLogP of 4.96, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-7-[[[1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazole-4-carbonyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71457578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).