(5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C22H29F3N4O3 — CID 171790136

IUPAC(5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESC[C@@H](N1CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C(=O)[C@@H](N)C1)C(F)(F)F
InChIInChI=1S/C22H29F3N4O3/c1-13(22(23,24)25)28-10-8-14-6-7-18(29(14)21(31)16(26)12-28)20(30)27-17-9-11-32-19-5-3-2-4-15(17)19/h2-5,13-14,16-18H,6-12,26H2,1H3,(H,27,30)/t13-,14-,16+,17-,18+/m1/s1
InChIKeyGXILVJHKVBWGMO-YGTYDBBMSA-N
MW454.49 g/mol
LogP1.97
Rot. Bonds3

About (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 171790136) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name(5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID171790136
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name(5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESC[C@@H](N1CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C(=O)[C@@H](N)C1)C(F)(F)F
InChIInChI=1S/C22H29F3N4O3/c1-13(22(23,24)25)28-10-8-14-6-7-18(29(14)21(31)16(26)12-28)20(30)27-17-9-11-32-19-5-3-2-4-15(17)19/h2-5,13-14,16-18H,6-12,26H2,1H3,(H,27,30)/t13-,14-,16+,17-,18+/m1/s1
InChIKeyGXILVJHKVBWGMO-YGTYDBBMSA-N
XLogP1.97
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide with MolForge

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Related Compounds

(5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 171790086
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoroacetyl)-5-[[(2S)-1-hydroxy-2-(propan-2-ylamino)propyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 174256084
tert-butyl N-[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3-ethylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 171790173
(5S,8S,10aR)-3-(benzenesulfonyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 171790346
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790150
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3-(4-fluorophenyl)sulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171789895
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790075
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790258
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171789957
ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 174255368
(4S,7R,9aS)-N-(3,4-dihydro-2H-chromen-4-yl)-4-[2-(methylamino)propanoylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467914
tert-butyl N-[(5S,8S,10aR)-8-(2,3-dihydro-1-benzofuran-3-ylcarbamoyl)-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 171789923

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 171790136) is (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.
What is the SMILES notation for (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is C[C@@H](N1CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C(=O)[C@@H](N)C1)C(F)(F)F.
What is the InChIKey of (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is GXILVJHKVBWGMO-YGTYDBBMSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-13(22(23,24)25)28-10-8-14-6-7-18(29(14)21(31)16(26)12-28)20(30)27-17-9-11-32-19-5-3-2-4-15(17)19/h2-5,13-14,16-18H,6-12,26H2,1H3,(H,27,30)/t13-,14-,16+,17-,18+/m1/s1.
What are the key properties of (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
(5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 171790136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).