(5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C21H26F2N4O4S — CID 171790327

IUPAC(5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESO=C(CS)N[C@H]1CN(C(=O)CF)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O
InChIInChI=1S/C21H26F2N4O4S/c22-9-19(29)26-8-7-15-5-6-17(20(30)24-10-13-1-3-14(23)4-2-13)27(15)21(31)16(11-26)25-18(28)12-32/h1-4,15-17,32H,5-12H2,(H,24,30)(H,25,28)/t15-,16+,17+/m1/s1
InChIKeyBJAVWKMJQWLEPM-IKGGRYGDSA-N
MW468.53 g/mol
LogP0.42
Rot. Bonds6

About (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 171790327) has the molecular formula C21H26F2N4O4S and a molecular weight of 468.53 g/mol. Its IUPAC name is (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name(5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID171790327
Molecular FormulaC21H26F2N4O4S
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Name(5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESO=C(CS)N[C@H]1CN(C(=O)CF)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O
InChIInChI=1S/C21H26F2N4O4S/c22-9-19(29)26-8-7-15-5-6-17(20(30)24-10-13-1-3-14(23)4-2-13)27(15)21(31)16(11-26)25-18(28)12-32/h1-4,15-17,32H,5-12H2,(H,24,30)(H,25,28)/t15-,16+,17+/m1/s1
InChIKeyBJAVWKMJQWLEPM-IKGGRYGDSA-N
XLogP0.42
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-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)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-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
CID 171789867
(5S,8S,10aR)-3-(2-fluoroacetyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
CID 171790115
(10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 145496831
tert-butyl N-[(2R)-1-[[(5S,8S,10aR)-8-[(4-bromophenyl)methylcarbamoyl]-6-oxo-3-(2-phenylacetyl)-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 163203451
(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
[(2S)-1-[[(3S,6S,8aS)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]azanium chloride
CID 11326884
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4246129
(3S,6S,9aS)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900701
(5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 147341138
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
(5S,8S,10aR)-N-benzhydryl-3-[2-(2,4-difluorophenyl)acetyl]-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 159149012

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 171790327) is (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-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)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is O=C(CS)N[C@H]1CN(C(=O)CF)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O.
What is the InChIKey of (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is BJAVWKMJQWLEPM-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H26F2N4O4S/c22-9-19(29)26-8-7-15-5-6-17(20(30)24-10-13-1-3-14(23)4-2-13)27(15)21(31)16(11-26)25-18(28)12-32/h1-4,15-17,32H,5-12H2,(H,24,30)(H,25,28)/t15-,16+,17+/m1/s1.
What are the key properties of (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
(5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-3-(2-fluoroacetyl)-N-[(4-fluorophenyl)methyl]-6-oxo-5-[(2-sulfanylacetyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 171790327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).