tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate

C31H37N5O5 — CID 58581657

IUPACtert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](C(=O)Nc1ncc(-c2ccccc2)n(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H37N5O5/c1-20(35(5)30(40)41-31(2,3)4)28(38)34-27-29(39)36(25(18-32-27)22-13-7-6-8-14-22)19-26(37)33-24-17-11-15-21-12-9-10-16-23(21)24/h6-10,12-14,16,18,20,24H,11,15,17,19H2,1-5H3,(H,33,37)(H,32,34,38)/t20-,24+/m0/s1
InChIKeyZXXQEVXUFWBRFU-GBXCKJPGSA-N
MW559.67 g/mol
LogP4.30
Rot. Bonds7

About tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 58581657) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate
PubChem CID58581657
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](C(=O)Nc1ncc(-c2ccccc2)n(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H37N5O5/c1-20(35(5)30(40)41-31(2,3)4)28(38)34-27-29(39)36(25(18-32-27)22-13-7-6-8-14-22)19-26(37)33-24-17-11-15-21-12-9-10-16-23(21)24/h6-10,12-14,16,18,20,24H,11,15,17,19H2,1-5H3,(H,33,37)(H,32,34,38)/t20-,24+/m0/s1
InChIKeyZXXQEVXUFWBRFU-GBXCKJPGSA-N
XLogP4.30
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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-[[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
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,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-[[(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-methyl-N-[1-[[3-methyl-1-[methyl-[1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 68766216
4-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]benzoic acid
CID 123142503
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 158503783
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-[[(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
tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate
CID 91217982
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-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate (CID 58581657) is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate is C[C@@H](C(=O)Nc1ncc(-c2ccccc2)n(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is ZXXQEVXUFWBRFU-GBXCKJPGSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-20(35(5)30(40)41-31(2,3)4)28(38)34-27-29(39)36(25(18-32-27)22-13-7-6-8-14-22)19-26(37)33-24-17-11-15-21-12-9-10-16-23(21)24/h6-10,12-14,16,18,20,24H,11,15,17,19H2,1-5H3,(H,33,37)(H,32,34,38)/t20-,24+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 559.67 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 58581657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).