(3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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

C68H89F3N10O13 — CID 71452263

IUPAC(3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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)COCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C66H88N10O11.C2HF3O2/c1-5-51(67-3)61(79)73-59-47(27-29-49-31-33-53(75(49)65(59)83)63(81)71-57(43-19-11-7-12-20-43)44-21-13-8-14-22-44)39-69-55(77)41-86-37-35-85-36-38-87-42-56(78)70-40-48-28-30-50-32-34-54(76(50)66(84)60(48)74-62(80)52(6-2)68-4)64(82)72-58(45-23-15-9-16-24-45)46-25-17-10-18-26-46;3-2(4,5)1(6)7/h7-26,47-54,57-60,67-68H,5-6,27-42H2,1-4H3,(H,69,77)(H,70,78)(H,71,81)(H,72,82)(H,73,79)(H,74,80);(H,6,7)/t47-,48-,49+,50+,51+,52+,53+,54+,59+,60+;/m1./s1
InChIKeyCFMWPJBVGNTPJM-IDYWALRYSA-N
MW1311.51 g/mol
LogP4.22
Rot. Bonds30

About (3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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 71452263) has the molecular formula C68H89F3N10O13 and a molecular weight of 1311.51 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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 CID71452263
Molecular FormulaC68H89F3N10O13
Molecular Weight1311.51 g/mol
Exact Mass1310.66
IUPAC Name(3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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)COCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C66H88N10O11.C2HF3O2/c1-5-51(67-3)61(79)73-59-47(27-29-49-31-33-53(75(49)65(59)83)63(81)71-57(43-19-11-7-12-20-43)44-21-13-8-14-22-44)39-69-55(77)41-86-37-35-85-36-38-87-42-56(78)70-40-48-28-30-50-32-34-54(76(50)66(84)60(48)74-62(80)52(6-2)68-4)64(82)72-58(45-23-15-9-16-24-45)46-25-17-10-18-26-46;3-2(4,5)1(6)7/h7-26,47-54,57-60,67-68H,5-6,27-42H2,1-4H3,(H,69,77)(H,70,78)(H,71,81)(H,72,82)(H,73,79)(H,74,80);(H,6,7)/t47-,48-,49+,50+,51+,52+,53+,54+,59+,60+;/m1./s1
InChIKeyCFMWPJBVGNTPJM-IDYWALRYSA-N
XLogP4.22
TPSA304.27 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.51
LogP ≤ 54.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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 71452263) is (3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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)COCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)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-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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 CFMWPJBVGNTPJM-IDYWALRYSA-N. The full InChI is InChI=1S/C66H88N10O11.C2HF3O2/c1-5-51(67-3)61(79)73-59-47(27-29-49-31-33-53(75(49)65(59)83)63(81)71-57(43-19-11-7-12-20-43)44-21-13-8-14-22-44)39-69-55(77)41-86-37-35-85-36-38-87-42-56(78)70-40-48-28-30-50-32-34-54(76(50)66(84)60(48)74-62(80)52(6-2)68-4)64(82)72-58(45-23-15-9-16-24-45)46-25-17-10-18-26-46;3-2(4,5)1(6)7/h7-26,47-54,57-60,67-68H,5-6,27-42H2,1-4H3,(H,69,77)(H,70,78)(H,71,81)(H,72,82)(H,73,79)(H,74,80);(H,6,7)/t47-,48-,49+,50+,51+,52+,53+,54+,59+,60+;/m1./s1.
What are the key properties of (3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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 1311.51 g/mol, XLogP of 4.22, 30 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-7-[[[2-[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]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 71452263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).