(3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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

C88H115F3N16O10 — CID 71454064

IUPAC(3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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)CCCCc1cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@@H](C(=O)NC(c7ccccc7)c7ccccc7)N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)nn4)cc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C86H114N16O8.C2HF3O2/c1-5-71(87-3)81(105)93-79-65(45-47-69-49-51-73(101(69)85(79)109)83(107)91-77(61-29-11-7-12-30-61)62-31-13-8-14-32-62)55-89-75(103)39-21-19-37-67-57-99(97-95-67)53-25-23-27-59-41-43-60(44-42-59)28-24-26-54-100-58-68(96-98-100)38-20-22-40-76(104)90-56-66-46-48-70-50-52-74(102(70)86(110)80(66)94-82(106)72(6-2)88-4)84(108)92-78(63-33-15-9-16-34-63)64-35-17-10-18-36-64;3-2(4,5)1(6)7/h7-18,29-36,41-44,57-58,65-66,69-74,77-80,87-88H,5-6,19-28,37-40,45-56H2,1-4H3,(H,89,103)(H,90,104)(H,91,107)(H,92,108)(H,93,105)(H,94,106);(H,6,7)/t65-,66-,69+,70+,71+,72+,73+,74+,79+,80+;/m1./s1
InChIKeyLCPWOFPCQCEDOR-IAXASMDZSA-N
MW1613.98 g/mol
LogP9.52
Rot. Bonds40

About (3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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 71454064) has the molecular formula C88H115F3N16O10 and a molecular weight of 1613.98 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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 CID71454064
Molecular FormulaC88H115F3N16O10
Molecular Weight1613.98 g/mol
Exact Mass1612.89
IUPAC Name(3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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)CCCCc1cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@@H](C(=O)NC(c7ccccc7)c7ccccc7)N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)nn4)cc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C86H114N16O8.C2HF3O2/c1-5-71(87-3)81(105)93-79-65(45-47-69-49-51-73(101(69)85(79)109)83(107)91-77(61-29-11-7-12-30-61)62-31-13-8-14-32-62)55-89-75(103)39-21-19-37-67-57-99(97-95-67)53-25-23-27-59-41-43-60(44-42-59)28-24-26-54-100-58-68(96-98-100)38-20-22-40-76(104)90-56-66-46-48-70-50-52-74(102(70)86(110)80(66)94-82(106)72(6-2)88-4)84(108)92-78(63-33-15-9-16-34-63)64-35-17-10-18-36-64;3-2(4,5)1(6)7/h7-18,29-36,41-44,57-58,65-66,69-74,77-80,87-88H,5-6,19-28,37-40,45-56H2,1-4H3,(H,89,103)(H,90,104)(H,91,107)(H,92,108)(H,93,105)(H,94,106);(H,6,7)/t65-,66-,69+,70+,71+,72+,73+,74+,79+,80+;/m1./s1
InChIKeyLCPWOFPCQCEDOR-IAXASMDZSA-N
XLogP9.52
TPSA338.00 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001613.98
LogP ≤ 59.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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 71454064) is (3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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)CCCCc1cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@@H](C(=O)NC(c7ccccc7)c7ccccc7)N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)nn4)cc3)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-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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 LCPWOFPCQCEDOR-IAXASMDZSA-N. The full InChI is InChI=1S/C86H114N16O8.C2HF3O2/c1-5-71(87-3)81(105)93-79-65(45-47-69-49-51-73(101(69)85(79)109)83(107)91-77(61-29-11-7-12-30-61)62-31-13-8-14-32-62)55-89-75(103)39-21-19-37-67-57-99(97-95-67)53-25-23-27-59-41-43-60(44-42-59)28-24-26-54-100-58-68(96-98-100)38-20-22-40-76(104)90-56-66-46-48-70-50-52-74(102(70)86(110)80(66)94-82(106)72(6-2)88-4)84(108)92-78(63-33-15-9-16-34-63)64-35-17-10-18-36-64;3-2(4,5)1(6)7/h7-18,29-36,41-44,57-58,65-66,69-74,77-80,87-88H,5-6,19-28,37-40,45-56H2,1-4H3,(H,89,103)(H,90,104)(H,91,107)(H,92,108)(H,93,105)(H,94,106);(H,6,7)/t65-,66-,69+,70+,71+,72+,73+,74+,79+,80+;/m1./s1.
What are the key properties of (3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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 1613.98 g/mol, XLogP of 9.52, 40 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-7-[[5-[1-[4-[4-[4-[4-[5-[[(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]-5-oxopentyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]pentanoylamino]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 71454064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).