(3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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

C63H80N12O7 — CID 71457581

IUPAC(3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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
SMILESCC[C@H](NC)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](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C63H80N12O7/c1-5-49(64-3)58(77)69-56-44(27-30-47-32-34-51(74(47)62(56)81)60(79)67-54(40-19-11-7-12-20-40)41-21-13-8-14-22-41)37-66-53(76)36-29-46-39-73(72-71-46)38-45-28-31-48-33-35-52(75(48)63(82)57(45)70-59(78)50(6-2)65-4)61(80)68-55(42-23-15-9-16-24-42)43-25-17-10-18-26-43/h7-26,39,44-45,47-52,54-57,64-65H,5-6,27-38H2,1-4H3,(H,66,76)(H,67,79)(H,68,80)(H,69,77)(H,70,78)/t44-,45-,47+,48+,49+,50+,51+,52+,56+,57-/m1/s1
InChIKeyMNFHOUJRTFUIQJ-BSHBOHJPSA-N
MW1117.41 g/mol
LogP4.64
Rot. Bonds23

About (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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

(3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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 (PubChem CID 71457581) has the molecular formula C63H80N12O7 and a molecular weight of 1117.41 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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
PubChem CID71457581
Molecular FormulaC63H80N12O7
Molecular Weight1117.41 g/mol
Exact Mass1116.63
IUPAC Name(3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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
SMILESCC[C@H](NC)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](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C63H80N12O7/c1-5-49(64-3)58(77)69-56-44(27-30-47-32-34-51(74(47)62(56)81)60(79)67-54(40-19-11-7-12-20-40)41-21-13-8-14-22-41)37-66-53(76)36-29-46-39-73(72-71-46)38-45-28-31-48-33-35-52(75(48)63(82)57(45)70-59(78)50(6-2)65-4)61(80)68-55(42-23-15-9-16-24-42)43-25-17-10-18-26-43/h7-26,39,44-45,47-52,54-57,64-65H,5-6,27-38H2,1-4H3,(H,66,76)(H,67,79)(H,68,80)(H,69,77)(H,70,78)/t44-,45-,47+,48+,49+,50+,51+,52+,56+,57-/m1/s1
InChIKeyMNFHOUJRTFUIQJ-BSHBOHJPSA-N
XLogP4.64
TPSA240.89 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.41
LogP ≤ 54.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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 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)-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]triazol-4-yl]propanoylamino]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?
The IUPAC name of (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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 (CID 71457581) is (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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.
What is the SMILES notation for (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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?
The canonical SMILES for (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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 is CC[C@H](NC)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](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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?
The InChIKey is MNFHOUJRTFUIQJ-BSHBOHJPSA-N. The full InChI is InChI=1S/C63H80N12O7/c1-5-49(64-3)58(77)69-56-44(27-30-47-32-34-51(74(47)62(56)81)60(79)67-54(40-19-11-7-12-20-40)41-21-13-8-14-22-41)37-66-53(76)36-29-46-39-73(72-71-46)38-45-28-31-48-33-35-52(75(48)63(82)57(45)70-59(78)50(6-2)65-4)61(80)68-55(42-23-15-9-16-24-42)43-25-17-10-18-26-43/h7-26,39,44-45,47-52,54-57,64-65H,5-6,27-38H2,1-4H3,(H,66,76)(H,67,79)(H,68,80)(H,69,77)(H,70,78)/t44-,45-,47+,48+,49+,50+,51+,52+,56+,57-/m1/s1.
What are the key properties of (3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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?
(3S,6S,7R,9aS)-7-[[3-[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]triazol-4-yl]propanoylamino]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 has a molecular weight of 1117.41 g/mol, XLogP of 4.64, 23 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)-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]triazol-4-yl]propanoylamino]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 is sourced from PubChem (CID 71457581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).