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

C28H42N4O6S — CID 118477081

IUPACtert-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
SMILESC[C@@H](C(=O)N[C@H]1CCS(=O)(=O)[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H42N4O6S/c1-18(31(5)27(35)38-28(2,3)4)25(33)29-20-15-16-39(36,37)24-14-13-23(32(24)17-20)26(34)30-22-12-8-10-19-9-6-7-11-21(19)22/h6-7,9,11,18,20,22-24H,8,10,12-17H2,1-5H3,(H,29,33)(H,30,34)/t18-,20-,22+,23-,24-/m0/s1
InChIKeyWMTQJADZNALAHD-PTHABLBFSA-N
MW562.73 g/mol
LogP2.53
Rot. Bonds5

About 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

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 (PubChem CID 118477081) has the molecular formula C28H42N4O6S and a molecular weight of 562.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118477081
Molecular FormulaC28H42N4O6S
Molecular Weight562.73 g/mol
Exact Mass562.28
IUPAC Nametert-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
SMILESC[C@@H](C(=O)N[C@H]1CCS(=O)(=O)[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H42N4O6S/c1-18(31(5)27(35)38-28(2,3)4)25(33)29-20-15-16-39(36,37)24-14-13-23(32(24)17-20)26(34)30-22-12-8-10-19-9-6-7-11-21(19)22/h6-7,9,11,18,20,22-24H,8,10,12-17H2,1-5H3,(H,29,33)(H,30,34)/t18-,20-,22+,23-,24-/m0/s1
InChIKeyWMTQJADZNALAHD-PTHABLBFSA-N
XLogP2.53
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[[(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
tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59415495
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 118497893
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
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 118497911
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-[1-[[1-[4-[4-[2-[[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123622466
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WMTQJADZNALAHD-PTHABLBFSA-N. The full InChI is InChI=1S/C28H42N4O6S/c1-18(31(5)27(35)38-28(2,3)4)25(33)29-20-15-16-39(36,37)24-14-13-23(32(24)17-20)26(34)30-22-12-8-10-19-9-6-7-11-21(19)22/h6-7,9,11,18,20,22-24H,8,10,12-17H2,1-5H3,(H,29,33)(H,30,34)/t18-,20-,22+,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.73 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118477081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).