(3S,6S,7R,9aS)-7-[[[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]triazole-4-carbonyl]amino]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

C59H74Cl2N12O7 — CID 155559968

IUPAC(3S,6S,7R,9aS)-7-[[[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]triazole-4-carbonyl]amino]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)c1cn(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/C59H72N12O7.2ClH/c1-3-44(60)53(72)65-51-40(25-27-42-29-31-47(70(42)58(51)77)56(75)63-49(36-17-9-5-10-18-36)37-19-11-6-12-20-37)33-62-55(74)46-35-69(68-67-46)34-41-26-28-43-30-32-48(71(43)59(78)52(41)66-54(73)45(61)4-2)57(76)64-50(38-21-13-7-14-22-38)39-23-15-8-16-24-39;;/h5-24,35,40-45,47-52H,3-4,25-34,60-61H2,1-2H3,(H,62,74)(H,63,75)(H,64,76)(H,65,72)(H,66,73);2*1H/t40-,41-,42+,43+,44+,45+,47+,48+,51+,52-;;/m1../s1
InChIKeyVVBQERCSMRPJEM-SNSNILCGSA-N
MW1134.22 g/mol
LogP4.65
Rot. Bonds19

About (3S,6S,7R,9aS)-7-[[[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]triazole-4-carbonyl]amino]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-[[[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]triazole-4-carbonyl]amino]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 155559968) has the molecular formula C59H74Cl2N12O7 and a molecular weight of 1134.22 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[[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]triazole-4-carbonyl]amino]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-[[[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]triazole-4-carbonyl]amino]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 CID155559968
Molecular FormulaC59H74Cl2N12O7
Molecular Weight1134.22 g/mol
Exact Mass1132.52
IUPAC Name(3S,6S,7R,9aS)-7-[[[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]triazole-4-carbonyl]amino]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)c1cn(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/C59H72N12O7.2ClH/c1-3-44(60)53(72)65-51-40(25-27-42-29-31-47(70(42)58(51)77)56(75)63-49(36-17-9-5-10-18-36)37-19-11-6-12-20-37)33-62-55(74)46-35-69(68-67-46)34-41-26-28-43-30-32-48(71(43)59(78)52(41)66-54(73)45(61)4-2)57(76)64-50(38-21-13-7-14-22-38)39-23-15-8-16-24-39;;/h5-24,35,40-45,47-52H,3-4,25-34,60-61H2,1-2H3,(H,62,74)(H,63,75)(H,64,76)(H,65,72)(H,66,73);2*1H/t40-,41-,42+,43+,44+,45+,47+,48+,51+,52-;;/m1../s1
InChIKeyVVBQERCSMRPJEM-SNSNILCGSA-N
XLogP4.65
TPSA268.87 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.22
LogP ≤ 54.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (3S,6S,7R,9aS)-7-[[[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]triazole-4-carbonyl]amino]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-[[[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]triazole-4-carbonyl]amino]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-[[[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]triazole-4-carbonyl]amino]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 155559968) is (3S,6S,7R,9aS)-7-[[[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]triazole-4-carbonyl]amino]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-[[[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]triazole-4-carbonyl]amino]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-[[[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]triazole-4-carbonyl]amino]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)c1cn(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-[[[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]triazole-4-carbonyl]amino]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 VVBQERCSMRPJEM-SNSNILCGSA-N. The full InChI is InChI=1S/C59H72N12O7.2ClH/c1-3-44(60)53(72)65-51-40(25-27-42-29-31-47(70(42)58(51)77)56(75)63-49(36-17-9-5-10-18-36)37-19-11-6-12-20-37)33-62-55(74)46-35-69(68-67-46)34-41-26-28-43-30-32-48(71(43)59(78)52(41)66-54(73)45(61)4-2)57(76)64-50(38-21-13-7-14-22-38)39-23-15-8-16-24-39;;/h5-24,35,40-45,47-52H,3-4,25-34,60-61H2,1-2H3,(H,62,74)(H,63,75)(H,64,76)(H,65,72)(H,66,73);2*1H/t40-,41-,42+,43+,44+,45+,47+,48+,51+,52-;;/m1../s1.
What are the key properties of (3S,6S,7R,9aS)-7-[[[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]triazole-4-carbonyl]amino]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-[[[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]triazole-4-carbonyl]amino]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 1134.22 g/mol, XLogP of 4.65, 19 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-[[[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]triazole-4-carbonyl]amino]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 155559968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).