(3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid

C70H87F3N12O12 — CID 71454066

About (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid

(3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid (PubChem CID 71454066) has the molecular formula C70H87F3N12O12 and a molecular weight of 1345.53 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid
• PubChem CID: 71454066
• Molecular Formula: C70H87F3N12O12
• Molecular Weight: 1345.53 g/mol
• Exact Mass: 1344.65
• IUPAC Name: (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCNc1c(NCCC(=O)NC[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H]3NC(=O)[C@H](CC)NC)c(=O)c1=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C68H86N12O10.C2HF3O2/c1-5-49(69-3)63(85)77-57-45(27-29-47-31-33-51(79(47)67(57)89)65(87)75-55(41-19-11-7-12-20-41)42-21-13-8-14-22-42)39-73-53(81)35-37-71-59-60(62(84)61(59)83)72-38-36-54(82)74-40-46-28-30-48-32-34-52(80(48)68(90)58(46)78-64(86)50(6-2)70-4)66(88)76-56(43-23-15-9-16-24-43)44-25-17-10-18-26-44;3-2(4,5)1(6)7/h7-26,45-52,55-58,69-72H,5-6,27-40H2,1-4H3,(H,73,81)(H,74,82)(H,75,87)(H,76,88)(H,77,85)(H,78,86);(H,6,7)/t45-,46-,47+,48+,49+,50+,51+,52+,57-,58+;/m1./s1
• InChIKey: UCEIZVPZTFNUFQ-KERPUKJWSA-N
• XLogP: 4.07
• TPSA: 334.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.53
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid (CID 71454066) is (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;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)CCNc1c(NCCC(=O)NC[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H]3NC(=O)[C@H](CC)NC)c(=O)c1=O)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-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid?

The InChIKey is UCEIZVPZTFNUFQ-KERPUKJWSA-N. The full InChI is InChI=1S/C68H86N12O10.C2HF3O2/c1-5-49(69-3)63(85)77-57-45(27-29-47-31-33-51(79(47)67(57)89)65(87)75-55(41-19-11-7-12-20-41)42-21-13-8-14-22-42)39-73-53(81)35-37-71-59-60(62(84)61(59)83)72-38-36-54(82)74-40-46-28-30-48-32-34-52(80(48)68(90)58(46)78-64(86)50(6-2)70-4)66(88)76-56(43-23-15-9-16-24-43)44-25-17-10-18-26-44;3-2(4,5)1(6)7/h7-26,45-52,55-58,69-72H,5-6,27-40H2,1-4H3,(H,73,81)(H,74,82)(H,75,87)(H,76,88)(H,77,85)(H,78,86);(H,6,7)/t45-,46-,47+,48+,49+,50+,51+,52+,57-,58+;/m1./s1.

What are the key properties of (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid?

(3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid has a molecular weight of 1345.53 g/mol, XLogP of 4.07, 28 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(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]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71454066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).