tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

C29H49N3O5 — CID 21032367

IUPACtert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
SMILESCC(C)C(CO)N(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H49N3O5/c1-19(2)21(18-33)31(11)25(35)22(27(3,4)5)30-24(34)23(32(12)26(36)37-28(6,7)8)29(9,10)20-16-14-13-15-17-20/h13-17,19,21-23,33H,18H2,1-12H3,(H,30,34)
InChIKeySQSXNFDPSJXRTN-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.21
Rot. Bonds9

About tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (PubChem CID 21032367) has the molecular formula C29H49N3O5 and a molecular weight of 519.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
PubChem CID21032367
Molecular FormulaC29H49N3O5
Molecular Weight519.73 g/mol
Exact Mass519.37
IUPAC Nametert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
SMILESCC(C)C(CO)N(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H49N3O5/c1-19(2)21(18-33)31(11)25(35)22(27(3,4)5)30-24(34)23(32(12)26(36)37-28(6,7)8)29(9,10)20-16-14-13-15-17-20/h13-17,19,21-23,33H,18H2,1-12H3,(H,30,34)
InChIKeySQSXNFDPSJXRTN-UHFFFAOYSA-N
XLogP4.21
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58649935
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58650227
(2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide
CID 71109521
tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate
CID 140601736
(4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 155038670
(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 122442533
(4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91068822
(2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
CID 10073663
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
(2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 137489665
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(prop-2-enoxycarbonylamino)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 122442540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (CID 21032367) is tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is CC(C)C(CO)N(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?
The InChIKey is SQSXNFDPSJXRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O5/c1-19(2)21(18-33)31(11)25(35)22(27(3,4)5)30-24(34)23(32(12)26(36)37-28(6,7)8)29(9,10)20-16-14-13-15-17-20/h13-17,19,21-23,33H,18H2,1-12H3,(H,30,34).
What are the key properties of tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate has a molecular weight of 519.73 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 21032367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).