(3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

C20H33N3O7 — CID 176895725

IUPAC(3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESC[C@@H](C(=O)N[C@H]1CC[C@H](O)C[C@H]2CC[C@@H](C(=O)O)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O7/c1-11(22(5)19(29)30-20(2,3)4)16(25)21-14-8-7-13(24)10-12-6-9-15(18(27)28)23(12)17(14)26/h11-15,24H,6-10H2,1-5H3,(H,21,25)(H,27,28)/t11-,12+,13-,14-,15-/m0/s1
InChIKeyNABMZMKQFXYUMC-AICCOOGYSA-N
MW427.50 g/mol
LogP0.72
Rot. Bonds4

About (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

(3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 176895725) has the molecular formula C20H33N3O7 and a molecular weight of 427.50 g/mol. Its IUPAC name is (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID176895725
Molecular FormulaC20H33N3O7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name(3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESC[C@@H](C(=O)N[C@H]1CC[C@H](O)C[C@H]2CC[C@@H](C(=O)O)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O7/c1-11(22(5)19(29)30-20(2,3)4)16(25)21-14-8-7-13(24)10-12-6-9-15(18(27)28)23(12)17(14)26/h11-15,24H,6-10H2,1-5H3,(H,21,25)(H,27,28)/t11-,12+,13-,14-,15-/m0/s1
InChIKeyNABMZMKQFXYUMC-AICCOOGYSA-N
XLogP0.72
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid with MolForge

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
(4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 146596906
methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 171790011
(4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid
CID 157035218
tert-butyl N-[(2S)-1-[[(7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 157035288
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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylic acid
CID 72942360
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58566074
tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-(naphthalen-1-ylcarbamoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118477064
tert-butyl N-[(2S)-1-[[(4S,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126706328
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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The IUPAC name of (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 176895725) is (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The canonical SMILES for (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is C[C@@H](C(=O)N[C@H]1CC[C@H](O)C[C@H]2CC[C@@H](C(=O)O)N2C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is NABMZMKQFXYUMC-AICCOOGYSA-N. The full InChI is InChI=1S/C20H33N3O7/c1-11(22(5)19(29)30-20(2,3)4)16(25)21-14-8-7-13(24)10-12-6-9-15(18(27)28)23(12)17(14)26/h11-15,24H,6-10H2,1-5H3,(H,21,25)(H,27,28)/t11-,12+,13-,14-,15-/m0/s1.
What are the key properties of (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,10aR)-9-hydroxy-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is sourced from PubChem (CID 176895725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).