N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C33H49N5O5S2 — CID 155529708

IUPACN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIInChI=1S/C33H49N5O5S2/c1-22(2)18-29(38-33(41)30-21-35-23(3)44-30)32(40)37-28(15-14-24-8-6-5-7-9-24)31(39)36-27(16-17-45(4,42)43)19-25-10-12-26(20-34)13-11-25/h10-13,16-17,21-22,24,27-29H,5-9,14-15,18-20,34H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/b17-16+/t27-,28+,29+/m1/s1
InChIKeyWEXVLMOBRFXARC-KQKGQGCBSA-N
MW659.92 g/mol
LogP4.19
Rot. Bonds16

About N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155529708) has the molecular formula C33H49N5O5S2 and a molecular weight of 659.92 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID155529708
Molecular FormulaC33H49N5O5S2
Molecular Weight659.92 g/mol
Exact Mass659.32
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIInChI=1S/C33H49N5O5S2/c1-22(2)18-29(38-33(41)30-21-35-23(3)44-30)32(40)37-28(15-14-24-8-6-5-7-9-24)31(39)36-27(16-17-45(4,42)43)19-25-10-12-26(20-34)13-11-25/h10-13,16-17,21-22,24,27-29H,5-9,14-15,18-20,34H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/b17-16+/t27-,28+,29+/m1/s1
InChIKeyWEXVLMOBRFXARC-KQKGQGCBSA-N
XLogP4.19
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.92
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide
CID 155550509
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24906121
4-(aminomethyl)-N-[(1S)-1-cycloheptylethyl]benzamide
CID 81392809
3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162428493
[(2R,4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 4-methylbenzenesulfonate
CID 72737660
N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 121493992
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10366251
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 170151320
2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 104543694
2-tert-butyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide
CID 51093442

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 155529708) is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is WEXVLMOBRFXARC-KQKGQGCBSA-N. The full InChI is InChI=1S/C33H49N5O5S2/c1-22(2)18-29(38-33(41)30-21-35-23(3)44-30)32(40)37-28(15-14-24-8-6-5-7-9-24)31(39)36-27(16-17-45(4,42)43)19-25-10-12-26(20-34)13-11-25/h10-13,16-17,21-22,24,27-29H,5-9,14-15,18-20,34H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/b17-16+/t27-,28+,29+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 659.92 g/mol, XLogP of 4.19, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155529708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).