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

C34H44BrN5O6 — CID 163203451

IUPACtert-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
SMILESC[C@H](C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(Br)cc3)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H44BrN5O6/c1-22(38(5)33(45)46-34(2,3)4)30(42)37-27-21-39(29(41)19-23-9-7-6-8-10-23)18-17-26-15-16-28(40(26)32(27)44)31(43)36-20-24-11-13-25(35)14-12-24/h6-14,22,26-28H,15-21H2,1-5H3,(H,36,43)(H,37,42)/t22-,26-,27+,28+/m1/s1
InChIKeyITJMCLSHQUDCLT-HJCWDVFASA-N
MW698.66 g/mol
LogP3.64
Rot. Bonds8

About 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

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 (PubChem CID 163203451) has the molecular formula C34H44BrN5O6 and a molecular weight of 698.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163203451
Molecular FormulaC34H44BrN5O6
Molecular Weight698.66 g/mol
Exact Mass697.25
IUPAC Nametert-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
SMILESC[C@H](C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(Br)cc3)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H44BrN5O6/c1-22(38(5)33(45)46-34(2,3)4)30(42)37-27-21-39(29(41)19-23-9-7-6-8-10-23)18-17-26-15-16-28(40(26)32(27)44)31(43)36-20-24-11-13-25(35)14-12-24/h6-14,22,26-28H,15-21H2,1-5H3,(H,36,43)(H,37,42)/t22-,26-,27+,28+/m1/s1
InChIKeyITJMCLSHQUDCLT-HJCWDVFASA-N
XLogP3.64
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.66
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(5S,8S,10aR)-N-benzhydryl-5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 158589277
(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
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1,5-dioxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 156858925
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(S)-[1-[10-(6-aminohexanoylamino)decyl]triazol-4-yl]-phenylmethyl]carbamoyl]-3-(3-methylbutanoyl)-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 52951233
[(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
(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
(3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine
CID 159313403
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
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
(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 134227501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(Br)cc3)N2C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is ITJMCLSHQUDCLT-HJCWDVFASA-N. The full InChI is InChI=1S/C34H44BrN5O6/c1-22(38(5)33(45)46-34(2,3)4)30(42)37-27-21-39(29(41)19-23-9-7-6-8-10-23)18-17-26-15-16-28(40(26)32(27)44)31(43)36-20-24-11-13-25(35)14-12-24/h6-14,22,26-28H,15-21H2,1-5H3,(H,36,43)(H,37,42)/t22-,26-,27+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 698.66 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163203451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).