tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate

C30H46N4O4S — CID 46213527

IUPACtert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
SMILESC/C(=C\[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC1=NCCC(C)S1)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H46N4O4S/c1-19(2)16-25(27(36)34-28-31-15-14-22(5)39-28)32-26(35)21(4)17-20(3)24(18-23-12-10-9-11-13-23)33-29(37)38-30(6,7)8/h9-13,17,19,21-22,24-25H,14-16,18H2,1-8H3,(H,32,35)(H,33,37)(H,31,34,36)/b20-17+/t21-,22?,24-,25+/m1/s1
InChIKeyAHYHFVJNZUIJSA-CQMOAEOMSA-N
MW558.79 g/mol
LogP5.23
Rot. Bonds10

About tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate

tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate (PubChem CID 46213527) has the molecular formula C30H46N4O4S and a molecular weight of 558.79 g/mol. Its IUPAC name is tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
PubChem CID46213527
Molecular FormulaC30H46N4O4S
Molecular Weight558.79 g/mol
Exact Mass558.32
IUPAC Nametert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
SMILESC/C(=C\[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC1=NCCC(C)S1)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H46N4O4S/c1-19(2)16-25(27(36)34-28-31-15-14-22(5)39-28)32-26(35)21(4)17-20(3)24(18-23-12-10-9-11-13-23)33-29(37)38-30(6,7)8/h9-13,17,19,21-22,24-25H,14-16,18H2,1-8H3,(H,32,35)(H,33,37)(H,31,34,36)/b20-17+/t21-,22?,24-,25+/m1/s1
InChIKeyAHYHFVJNZUIJSA-CQMOAEOMSA-N
XLogP5.23
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
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CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
[(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate
CID 11813153
tert-butyl N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123396131
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate (CID 46213527) is tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate is C/C(=C\[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC1=NCCC(C)S1)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate?
The InChIKey is AHYHFVJNZUIJSA-CQMOAEOMSA-N. The full InChI is InChI=1S/C30H46N4O4S/c1-19(2)16-25(27(36)34-28-31-15-14-22(5)39-28)32-26(35)21(4)17-20(3)24(18-23-12-10-9-11-13-23)33-29(37)38-30(6,7)8/h9-13,17,19,21-22,24-25H,14-16,18H2,1-8H3,(H,32,35)(H,33,37)(H,31,34,36)/b20-17+/t21-,22?,24-,25+/m1/s1.
What are the key properties of tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate?
tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate has a molecular weight of 558.79 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R,5R)-3,5-dimethyl-6-[[(2S)-4-methyl-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 46213527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).