(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

C29H38ClN5O6S — CID 171790346

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C1=O.Cl
InChIInChI=1S/C29H37N5O6S.ClH/c1-19(30-2)27(35)32-24-18-33(41(38,39)21-8-4-3-5-9-21)16-14-20-12-13-25(34(20)29(24)37)28(36)31-23-15-17-40-26-11-7-6-10-22(23)26;/h3-11,19-20,23-25,30H,12-18H2,1-2H3,(H,31,36)(H,32,35);1H/t19-,20+,23+,24-,25-;/m0./s1
InChIKeyRRVAAZOBKWPXLS-XFDQNRJSSA-N
MW620.17 g/mol
LogP1.60
Rot. Bonds7

About (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

(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 (PubChem CID 171790346) has the molecular formula C29H38ClN5O6S and a molecular weight of 620.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171790346
Molecular FormulaC29H38ClN5O6S
Molecular Weight620.17 g/mol
Exact Mass619.22
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C1=O.Cl
InChIInChI=1S/C29H37N5O6S.ClH/c1-19(30-2)27(35)32-24-18-33(41(38,39)21-8-4-3-5-9-21)16-14-20-12-13-25(34(20)29(24)37)28(36)31-23-15-17-40-26-11-7-6-10-22(23)26;/h3-11,19-20,23-25,30H,12-18H2,1-2H3,(H,31,36)(H,32,35);1H/t19-,20+,23+,24-,25-;/m0./s1
InChIKeyRRVAAZOBKWPXLS-XFDQNRJSSA-N
XLogP1.60
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.17
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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-(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
(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-[[(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)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584
N-benzhydryl-3-[3-[[10-(benzhydrylcarbamoyl)-5-[2-(methylamino)propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl]phenyl]sulfonyl-5-[2-(methylamino)propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 172872965
(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
(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
(5S,8S,10aR)-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790096
(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]-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
3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
CID 171789851

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C1=O.Cl.
What is the InChIKey of (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?
The InChIKey is RRVAAZOBKWPXLS-XFDQNRJSSA-N. The full InChI is InChI=1S/C29H37N5O6S.ClH/c1-19(30-2)27(35)32-24-18-33(41(38,39)21-8-4-3-5-9-21)16-14-20-12-13-25(34(20)29(24)37)28(36)31-23-15-17-40-26-11-7-6-10-22(23)26;/h3-11,19-20,23-25,30H,12-18H2,1-2H3,(H,31,36)(H,32,35);1H/t19-,20+,23+,24-,25-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 620.17 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171790346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).