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

C36H52N4O6 — CID 68766216

IUPACtert-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
SMILESCC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC1CCCc2ccccc21)C(C)OCc1ccccc1
InChIInChI=1S/C36H52N4O6/c1-23(2)30(38-32(41)24(3)39(8)35(44)46-36(5,6)7)34(43)40(9)31(25(4)45-22-26-16-11-10-12-17-26)33(42)37-29-21-15-19-27-18-13-14-20-28(27)29/h10-14,16-18,20,23-25,29-31H,15,19,21-22H2,1-9H3,(H,37,42)(H,38,41)
InChIKeyVUBOAGWIQAXHNP-UHFFFAOYSA-N
MW636.83 g/mol
LogP5.01
Rot. Bonds12

About 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

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 (PubChem CID 68766216) has the molecular formula C36H52N4O6 and a molecular weight of 636.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID68766216
Molecular FormulaC36H52N4O6
Molecular Weight636.83 g/mol
Exact Mass636.39
IUPAC Nametert-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
SMILESCC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC1CCCc2ccccc21)C(C)OCc1ccccc1
InChIInChI=1S/C36H52N4O6/c1-23(2)30(38-32(41)24(3)39(8)35(44)46-36(5,6)7)34(43)40(9)31(25(4)45-22-26-16-11-10-12-17-26)33(42)37-29-21-15-19-27-18-13-14-20-28(27)29/h10-14,16-18,20,23-25,29-31H,15,19,21-22H2,1-9H3,(H,37,42)(H,38,41)
InChIKeyVUBOAGWIQAXHNP-UHFFFAOYSA-N
XLogP5.01
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide
CID 59415532
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-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]oxymethyl]benzoic acid
CID 118129111
(2S)-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 163484886
(2S)-N,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylmethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]butanamide;2,2,2-trifluoroacetaldehyde
CID 158272020
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)-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
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-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-[[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
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC1CCCc2ccccc21)C(C)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is VUBOAGWIQAXHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O6/c1-23(2)30(38-32(41)24(3)39(8)35(44)46-36(5,6)7)34(43)40(9)31(25(4)45-22-26-16-11-10-12-17-26)33(42)37-29-21-15-19-27-18-13-14-20-28(27)29/h10-14,16-18,20,23-25,29-31H,15,19,21-22H2,1-9H3,(H,37,42)(H,38,41).
What are the key properties of 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?
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 has a molecular weight of 636.83 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68766216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).