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

C20H33N3O6 — CID 157035288

IUPACtert-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
SMILESC[C@@H](C(=O)NC1CCO[C@H]2CC(C)(C)[C@@H](C=O)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O6/c1-12(22(7)18(27)29-19(2,3)4)16(25)21-13-8-9-28-15-10-20(5,6)14(11-24)23(15)17(13)26/h11-15H,8-10H2,1-7H3,(H,21,25)/t12-,13?,14+,15-/m0/s1
InChIKeyWZRJXMGBKXRWHG-LRMYVUMKSA-N
MW411.50 g/mol
LogP1.30
Rot. Bonds4

About 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

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 (PubChem CID 157035288) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157035288
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Nametert-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
SMILESC[C@@H](C(=O)NC1CCO[C@H]2CC(C)(C)[C@@H](C=O)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O6/c1-12(22(7)18(27)29-19(2,3)4)16(25)21-13-8-9-28-15-10-20(5,6)14(11-24)23(15)17(13)26/h11-15H,8-10H2,1-7H3,(H,21,25)/t12-,13?,14+,15-/m0/s1
InChIKeyWZRJXMGBKXRWHG-LRMYVUMKSA-N
XLogP1.30
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90201932
(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
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
(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
(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-[[(6S,11bR)-9-hydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 140695252
(6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 158442947
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
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
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
CID 72712125
methyl (4S,7S,9aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxylate
CID 15296200
tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155416054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C(=O)NC1CCO[C@H]2CC(C)(C)[C@@H](C=O)N2C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WZRJXMGBKXRWHG-LRMYVUMKSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-12(22(7)18(27)29-19(2,3)4)16(25)21-13-8-9-28-15-10-20(5,6)14(11-24)23(15)17(13)26/h11-15H,8-10H2,1-7H3,(H,21,25)/t12-,13?,14+,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.50 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157035288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).