tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate

C29H36N6O4 — CID 46930912

IUPACtert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](N=[N+]=[N-])C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C29H36N6O4/c1-29(2,3)39-28(38)31-23-16-14-21(33-34-30)18-22-15-17-24(35(22)27(23)37)26(36)32-25(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-25H,14-18H2,1-3H3,(H,31,38)(H,32,36)/t21-,22-,23+,24+/m1/s1
InChIKeyCQYLXGZTGGRLMY-LWSSLDFYSA-N
MW532.65 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate

tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate (PubChem CID 46930912) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate
PubChem CID46930912
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Nametert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](N=[N+]=[N-])C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C29H36N6O4/c1-29(2,3)39-28(38)31-23-16-14-21(33-34-30)18-22-15-17-24(35(22)27(23)37)26(36)32-25(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-25H,14-18H2,1-3H3,(H,31,38)(H,32,36)/t21-,22-,23+,24+/m1/s1
InChIKeyCQYLXGZTGGRLMY-LWSSLDFYSA-N
XLogP5.01
TPSA136.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(3S,6S,7R)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 121286665
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155170357
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
(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
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 71014988
CID 59207967
CID 59207967
tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-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
CID 53239496
tert-butyl N-[(5S,8S,10aR)-8-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 167590529
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
(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate (CID 46930912) is tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N=[N+]=[N-])C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate?
The InChIKey is CQYLXGZTGGRLMY-LWSSLDFYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-29(2,3)39-28(38)31-23-16-14-21(33-34-30)18-22-15-17-24(35(22)27(23)37)26(36)32-25(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-25H,14-18H2,1-3H3,(H,31,38)(H,32,36)/t21-,22-,23+,24+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate?
tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate has a molecular weight of 532.65 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,9R,10aR)-9-azido-3-(benzhydrylcarbamoyl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate is sourced from PubChem (CID 46930912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).