(3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride

C61H78Cl2N12O7 — CID 155567550

IUPAC(3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride
SMILESCC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H]3NC(=O)[C@@H](N)CC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C61H76N12O7.2ClH/c1-3-47(62)56(75)67-54-42(25-28-45-30-32-49(72(45)60(54)79)58(77)65-52(38-17-9-5-10-18-38)39-19-11-6-12-20-39)35-64-51(74)34-27-44-37-71(70-69-44)36-43-26-29-46-31-33-50(73(46)61(80)55(43)68-57(76)48(63)4-2)59(78)66-53(40-21-13-7-14-22-40)41-23-15-8-16-24-41;;/h5-24,37,42-43,45-50,52-55H,3-4,25-36,62-63H2,1-2H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76);2*1H/t42-,43-,45+,46+,47+,48+,49+,50+,54+,55-;;/m1../s1
InChIKeyJQHHQYQJPGIYHH-KAWBNALJSA-N
MW1162.28 g/mol
LogP4.97
Rot. Bonds21

About (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride

(3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride (PubChem CID 155567550) has the molecular formula C61H78Cl2N12O7 and a molecular weight of 1162.28 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride
PubChem CID155567550
Molecular FormulaC61H78Cl2N12O7
Molecular Weight1162.28 g/mol
Exact Mass1160.55
IUPAC Name(3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride
SMILESCC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H]3NC(=O)[C@@H](N)CC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C61H76N12O7.2ClH/c1-3-47(62)56(75)67-54-42(25-28-45-30-32-49(72(45)60(54)79)58(77)65-52(38-17-9-5-10-18-38)39-19-11-6-12-20-39)35-64-51(74)34-27-44-37-71(70-69-44)36-43-26-29-46-31-33-50(73(46)61(80)55(43)68-57(76)48(63)4-2)59(78)66-53(40-21-13-7-14-22-40)41-23-15-8-16-24-41;;/h5-24,37,42-43,45-50,52-55H,3-4,25-36,62-63H2,1-2H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76);2*1H/t42-,43-,45+,46+,47+,48+,49+,50+,54+,55-;;/m1../s1
InChIKeyJQHHQYQJPGIYHH-KAWBNALJSA-N
XLogP4.97
TPSA268.87 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.28
LogP ≤ 54.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride?
The IUPAC name of (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride (CID 155567550) is (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride is CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H]3NC(=O)[C@@H](N)CC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl.
What is the InChIKey of (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride?
The InChIKey is JQHHQYQJPGIYHH-KAWBNALJSA-N. The full InChI is InChI=1S/C61H76N12O7.2ClH/c1-3-47(62)56(75)67-54-42(25-28-45-30-32-49(72(45)60(54)79)58(77)65-52(38-17-9-5-10-18-38)39-19-11-6-12-20-39)35-64-51(74)34-27-44-37-71(70-69-44)36-43-26-29-46-31-33-50(73(46)61(80)55(43)68-57(76)48(63)4-2)59(78)66-53(40-21-13-7-14-22-40)41-23-15-8-16-24-41;;/h5-24,37,42-43,45-50,52-55H,3-4,25-36,62-63H2,1-2H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76);2*1H/t42-,43-,45+,46+,47+,48+,49+,50+,54+,55-;;/m1../s1.
What are the key properties of (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride?
(3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride has a molecular weight of 1162.28 g/mol, XLogP of 4.97, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-7-[[3-[1-[[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl]triazol-4-yl]propanoylamino]methyl]-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 155567550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).