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

C35H51N5O5S2 — CID 155518236

IUPACN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIInChI=1S/C35H51N5O5S2/c1-24-37-23-32(46-24)35(43)40-31(21-26-11-7-4-8-12-26)34(42)39-30(20-25-9-5-3-6-10-25)33(41)38-29(17-18-47(2,44)45)19-27-13-15-28(22-36)16-14-27/h13-18,23,25-26,29-31H,3-12,19-22,36H2,1-2H3,(H,38,41)(H,39,42)(H,40,43)/b18-17+/t29-,30+,31+/m1/s1
InChIKeyCGCLRQPHSWEMKW-OQFUHSCSSA-N
MW685.96 g/mol
LogP4.72
Rot. Bonds15

About N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155518236) has the molecular formula C35H51N5O5S2 and a molecular weight of 685.96 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID155518236
Molecular FormulaC35H51N5O5S2
Molecular Weight685.96 g/mol
Exact Mass685.33
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIInChI=1S/C35H51N5O5S2/c1-24-37-23-32(46-24)35(43)40-31(21-26-11-7-4-8-12-26)34(42)39-30(20-25-9-5-3-6-10-25)33(41)38-29(17-18-47(2,44)45)19-27-13-15-28(22-36)16-14-27/h13-18,23,25-26,29-31H,3-12,19-22,36H2,1-2H3,(H,38,41)(H,39,42)(H,40,43)/b18-17+/t29-,30+,31+/m1/s1
InChIKeyCGCLRQPHSWEMKW-OQFUHSCSSA-N
XLogP4.72
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.96
LogP ≤ 54.72
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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide with MolForge

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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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 155518236) is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC2CCCCC2)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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is CGCLRQPHSWEMKW-OQFUHSCSSA-N. The full InChI is InChI=1S/C35H51N5O5S2/c1-24-37-23-32(46-24)35(43)40-31(21-26-11-7-4-8-12-26)34(42)39-30(20-25-9-5-3-6-10-25)33(41)38-29(17-18-47(2,44)45)19-27-13-15-28(22-36)16-14-27/h13-18,23,25-26,29-31H,3-12,19-22,36H2,1-2H3,(H,38,41)(H,39,42)(H,40,43)/b18-17+/t29-,30+,31+/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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 685.96 g/mol, XLogP of 4.72, 15 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]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155518236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).