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

C38H57N5O5S2 — CID 155539427

IUPACN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-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](CC2CCC(C3CCCCC3)CC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIInChI=1S/C38H57N5O5S2/c1-25(2)20-33(43-38(46)35-24-40-26(3)49-35)37(45)42-34(22-28-14-16-31(17-15-28)30-8-6-5-7-9-30)36(44)41-32(18-19-50(4,47)48)21-27-10-12-29(23-39)13-11-27/h10-13,18-19,24-25,28,30-34H,5-9,14-17,20-23,39H2,1-4H3,(H,41,44)(H,42,45)(H,43,46)/b19-18+/t28?,31?,32-,33+,34+/m1/s1
InChIKeyGSRGUOHIHHYKGR-PHLFQAOUSA-N
MW728.04 g/mol
LogP5.60
Rot. Bonds16

About N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-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]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155539427) has the molecular formula C38H57N5O5S2 and a molecular weight of 728.04 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-(4-cyclohexylcyclohexyl)-1-oxopropan-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]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID155539427
Molecular FormulaC38H57N5O5S2
Molecular Weight728.04 g/mol
Exact Mass727.38
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-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](CC2CCC(C3CCCCC3)CC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIInChI=1S/C38H57N5O5S2/c1-25(2)20-33(43-38(46)35-24-40-26(3)49-35)37(45)42-34(22-28-14-16-31(17-15-28)30-8-6-5-7-9-30)36(44)41-32(18-19-50(4,47)48)21-27-10-12-29(23-39)13-11-27/h10-13,18-19,24-25,28,30-34H,5-9,14-17,20-23,39H2,1-4H3,(H,41,44)(H,42,45)(H,43,46)/b19-18+/t28?,31?,32-,33+,34+/m1/s1
InChIKeyGSRGUOHIHHYKGR-PHLFQAOUSA-N
XLogP5.60
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.04
LogP ≤ 55.60
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-(4-cyclohexylcyclohexyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-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-(4-cyclohexylcyclohexyl)-1-oxopropan-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]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 155539427) is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-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]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-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]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-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](CC2CCC(C3CCCCC3)CC2)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-(4-cyclohexylcyclohexyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GSRGUOHIHHYKGR-PHLFQAOUSA-N. The full InChI is InChI=1S/C38H57N5O5S2/c1-25(2)20-33(43-38(46)35-24-40-26(3)49-35)37(45)42-34(22-28-14-16-31(17-15-28)30-8-6-5-7-9-30)36(44)41-32(18-19-50(4,47)48)21-27-10-12-29(23-39)13-11-27/h10-13,18-19,24-25,28,30-34H,5-9,14-17,20-23,39H2,1-4H3,(H,41,44)(H,42,45)(H,43,46)/b19-18+/t28?,31?,32-,33+,34+/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-(4-cyclohexylcyclohexyl)-1-oxopropan-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]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 728.04 g/mol, XLogP of 5.60, 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]-3-(4-cyclohexylcyclohexyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155539427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).