(3S,6S,7R,9aS)-7-[[[2-[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]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

C70H93F3N10O14 — CID 71459482

IUPAC(3S,6S,7R,9aS)-7-[[[2-[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]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)COCCOCCOCCOCC(=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/C68H92N10O12.C2HF3O2/c1-5-53(69-3)63(81)75-61-49(27-29-51-31-33-55(77(51)67(61)85)65(83)73-59(45-19-11-7-12-20-45)46-21-13-8-14-22-46)41-71-57(79)43-89-39-37-87-35-36-88-38-40-90-44-58(80)72-42-50-28-30-52-32-34-56(78(52)68(86)62(50)76-64(82)54(6-2)70-4)66(84)74-60(47-23-15-9-16-24-47)48-25-17-10-18-26-48;3-2(4,5)1(6)7/h7-26,49-56,59-62,69-70H,5-6,27-44H2,1-4H3,(H,71,79)(H,72,80)(H,73,83)(H,74,84)(H,75,81)(H,76,82);(H,6,7)/t49-,50-,51+,52+,53+,54+,55+,56+,61+,62+;/m1./s1
InChIKeyVSTXOKRBEZKYQW-KGXRNRAMSA-N
MW1355.56 g/mol
LogP4.23
Rot. Bonds33

About (3S,6S,7R,9aS)-7-[[[2-[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]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-[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]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 71459482) has the molecular formula C70H93F3N10O14 and a molecular weight of 1355.56 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[[2-[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]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-[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]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 CID71459482
Molecular FormulaC70H93F3N10O14
Molecular Weight1355.56 g/mol
Exact Mass1354.68
IUPAC Name(3S,6S,7R,9aS)-7-[[[2-[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]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)COCCOCCOCCOCC(=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/C68H92N10O12.C2HF3O2/c1-5-53(69-3)63(81)75-61-49(27-29-51-31-33-55(77(51)67(61)85)65(83)73-59(45-19-11-7-12-20-45)46-21-13-8-14-22-46)41-71-57(79)43-89-39-37-87-35-36-88-38-40-90-44-58(80)72-42-50-28-30-52-32-34-56(78(52)68(86)62(50)76-64(82)54(6-2)70-4)66(84)74-60(47-23-15-9-16-24-47)48-25-17-10-18-26-48;3-2(4,5)1(6)7/h7-26,49-56,59-62,69-70H,5-6,27-44H2,1-4H3,(H,71,79)(H,72,80)(H,73,83)(H,74,84)(H,75,81)(H,76,82);(H,6,7)/t49-,50-,51+,52+,53+,54+,55+,56+,61+,62+;/m1./s1
InChIKeyVSTXOKRBEZKYQW-KGXRNRAMSA-N
XLogP4.23
TPSA313.50 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.56
LogP ≤ 54.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,9aS)-7-[[[2-[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]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-[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]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-[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]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 71459482) is (3S,6S,7R,9aS)-7-[[[2-[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]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-[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]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-[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]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)COCCOCCOCCOCC(=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-[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]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 VSTXOKRBEZKYQW-KGXRNRAMSA-N. The full InChI is InChI=1S/C68H92N10O12.C2HF3O2/c1-5-53(69-3)63(81)75-61-49(27-29-51-31-33-55(77(51)67(61)85)65(83)73-59(45-19-11-7-12-20-45)46-21-13-8-14-22-46)41-71-57(79)43-89-39-37-87-35-36-88-38-40-90-44-58(80)72-42-50-28-30-52-32-34-56(78(52)68(86)62(50)76-64(82)54(6-2)70-4)66(84)74-60(47-23-15-9-16-24-47)48-25-17-10-18-26-48;3-2(4,5)1(6)7/h7-26,49-56,59-62,69-70H,5-6,27-44H2,1-4H3,(H,71,79)(H,72,80)(H,73,83)(H,74,84)(H,75,81)(H,76,82);(H,6,7)/t49-,50-,51+,52+,53+,54+,55+,56+,61+,62+;/m1./s1.
What are the key properties of (3S,6S,7R,9aS)-7-[[[2-[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]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-[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]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 1355.56 g/mol, XLogP of 4.23, 33 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-7-[[[2-[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]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 71459482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).