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

C25H35N5O6 — CID 171789923

IUPACtert-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
SMILESCNC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC3COc4ccccc43)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H35N5O6/c1-25(2,3)36-24(34)28-17-13-29(23(33)26-4)12-11-15-9-10-19(30(15)22(17)32)21(31)27-18-14-35-20-8-6-5-7-16(18)20/h5-8,15,17-19H,9-14H2,1-4H3,(H,26,33)(H,27,31)(H,28,34)/t15-,17+,18?,19+/m1/s1
InChIKeyINGSWBXDEOODDH-MIWUPHERSA-N
MW501.58 g/mol
LogP1.53
Rot. Bonds3

About 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

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 (PubChem CID 171789923) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171789923
Molecular FormulaC25H35N5O6
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Nametert-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
SMILESCNC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC3COc4ccccc43)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H35N5O6/c1-25(2,3)36-24(34)28-17-13-29(23(33)26-4)12-11-15-9-10-19(30(15)22(17)32)21(31)27-18-14-35-20-8-6-5-7-16(18)20/h5-8,15,17-19H,9-14H2,1-4H3,(H,26,33)(H,27,31)(H,28,34)/t15-,17+,18?,19+/m1/s1
InChIKeyINGSWBXDEOODDH-MIWUPHERSA-N
XLogP1.53
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(cyclohexylcarbamoyl)-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 171790368
dimethyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
CID 155152627
(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
(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-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-carboxylic acid
CID 155170177
tert-butyl N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-[[(1R)-1-phenylprop-2-ynyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 52951441
methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 53486800
(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)-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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC3COc4ccccc43)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is INGSWBXDEOODDH-MIWUPHERSA-N. The full InChI is InChI=1S/C25H35N5O6/c1-25(2,3)36-24(34)28-17-13-29(23(33)26-4)12-11-15-9-10-19(30(15)22(17)32)21(31)27-18-14-35-20-8-6-5-7-16(18)20/h5-8,15,17-19H,9-14H2,1-4H3,(H,26,33)(H,27,31)(H,28,34)/t15-,17+,18?,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 501.58 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171789923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).