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

C28H36N4O6 — CID 118477064

IUPACtert-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
SMILESC[C@@H](C(=O)N[C@H]1CCO[C@H]2CC[C@H](C(=O)Nc3cccc4ccccc34)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H36N4O6/c1-17(31(5)27(36)38-28(2,3)4)24(33)30-21-15-16-37-23-14-13-22(32(23)26(21)35)25(34)29-20-12-8-10-18-9-6-7-11-19(18)20/h6-12,17,21-23H,13-16H2,1-5H3,(H,29,34)(H,30,33)/t17-,21-,22+,23-/m0/s1
InChIKeyGVJYMIHQPUVGSW-QMZRJTEUSA-N
MW524.62 g/mol
LogP3.26
Rot. Bonds5

About 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

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 (PubChem CID 118477064) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118477064
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Nametert-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
SMILESC[C@@H](C(=O)N[C@H]1CCO[C@H]2CC[C@H](C(=O)Nc3cccc4ccccc34)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H36N4O6/c1-17(31(5)27(36)38-28(2,3)4)24(33)30-21-15-16-37-23-14-13-22(32(23)26(21)35)25(34)29-20-12-8-10-18-9-6-7-11-19(18)20/h6-12,17,21-23H,13-16H2,1-5H3,(H,29,34)(H,30,33)/t17-,21-,22+,23-/m0/s1
InChIKeyGVJYMIHQPUVGSW-QMZRJTEUSA-N
XLogP3.26
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 146699407
(9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 126712377
[(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 118467882
tert-butyl N-[2-[[(4S,7R,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 90201965
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
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
(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 90201999
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-[(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
(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,7R,9aS)-N-(3,4-dihydro-2H-chromen-4-yl)-4-[2-(methylamino)propanoylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467914
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C(=O)N[C@H]1CCO[C@H]2CC[C@H](C(=O)Nc3cccc4ccccc34)N2C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GVJYMIHQPUVGSW-QMZRJTEUSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-17(31(5)27(36)38-28(2,3)4)24(33)30-21-15-16-37-23-14-13-22(32(23)26(21)35)25(34)29-20-12-8-10-18-9-6-7-11-19(18)20/h6-12,17,21-23H,13-16H2,1-5H3,(H,29,34)(H,30,33)/t17-,21-,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118477064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).