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

C35H46N4O6 — CID 140695252

IUPACtert-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
SMILESC[C@@H](C(=O)N[C@H]1Cc2cc(O)ccc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H46N4O6/c1-20(38(7)33(44)45-34(2,3)4)30(41)37-27-18-22-17-23(40)15-16-25(22)28-19-35(5,6)29(39(28)32(27)43)31(42)36-26-14-10-12-21-11-8-9-13-24(21)26/h8-9,11,13,15-17,20,26-29,40H,10,12,14,18-19H2,1-7H3,(H,36,42)(H,37,41)/t20-,26+,27-,28+,29?/m0/s1
InChIKeyNMFJBYQTHIEFQP-BHFPPJCZSA-N
MW618.78 g/mol
LogP4.55
Rot. Bonds5

About 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

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 (PubChem CID 140695252) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140695252
Molecular FormulaC35H46N4O6
Molecular Weight618.78 g/mol
Exact Mass618.34
IUPAC Nametert-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
SMILESC[C@@H](C(=O)N[C@H]1Cc2cc(O)ccc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H46N4O6/c1-20(38(7)33(44)45-34(2,3)4)30(41)37-27-18-22-17-23(40)15-16-25(22)28-19-35(5,6)29(39(28)32(27)43)31(42)36-26-14-10-12-21-11-8-9-13-24(21)26/h8-9,11,13,15-17,20,26-29,40H,10,12,14,18-19H2,1-7H3,(H,36,42)(H,37,41)/t20-,26+,27-,28+,29?/m0/s1
InChIKeyNMFJBYQTHIEFQP-BHFPPJCZSA-N
XLogP4.55
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 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
[(2S)-1-[[(6S,11bR)-9,10-dihydroxy-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]-methylcarbamic acid
CID 118467893
(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
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
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azepan-3-yl]amino]propan-2-yl]carbamate
CID 71166908
tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-1,1-dioxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118477081
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
tert-butyl N-[(2S)-1-[[3,3-dimethyl-1-oxo-1-[(2S,5S)-2-phenyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59415568
tert-butyl N-[(2S)-1-[[1-[(4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126725333
(4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,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;1-deuterio-2,2,2-trifluoroethanone;ethane;methane
CID 165067150
tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155415969
tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59440303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C(=O)N[C@H]1Cc2cc(O)ccc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NMFJBYQTHIEFQP-BHFPPJCZSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-20(38(7)33(44)45-34(2,3)4)30(41)37-27-18-22-17-23(40)15-16-25(22)28-19-35(5,6)29(39(28)32(27)43)31(42)36-26-14-10-12-21-11-8-9-13-24(21)26/h8-9,11,13,15-17,20,26-29,40H,10,12,14,18-19H2,1-7H3,(H,36,42)(H,37,41)/t20-,26+,27-,28+,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 618.78 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140695252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).