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

C31H45N5O5S2 — CID 155524958

IUPACN-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)C2CCCCC2)s1
InChIInChI=1S/C31H45N5O5S2/c1-20(2)16-26(29(37)34-25(14-15-43(4,40)41)17-22-10-12-23(18-32)13-11-22)35-31(39)28(24-8-6-5-7-9-24)36-30(38)27-19-33-21(3)42-27/h10-15,19-20,24-26,28H,5-9,16-18,32H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/b15-14+/t25-,26+,28+/m1/s1
InChIKeyDXOAAWKCOREWGR-GMFYUHATSA-N
MW631.87 g/mol
LogP3.41
Rot. Bonds14

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

N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155524958) has the molecular formula C31H45N5O5S2 and a molecular weight of 631.87 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID155524958
Molecular FormulaC31H45N5O5S2
Molecular Weight631.87 g/mol
Exact Mass631.29
IUPAC NameN-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)C2CCCCC2)s1
InChIInChI=1S/C31H45N5O5S2/c1-20(2)16-26(29(37)34-25(14-15-43(4,40)41)17-22-10-12-23(18-32)13-11-22)35-31(39)28(24-8-6-5-7-9-24)36-30(38)27-19-33-21(3)42-27/h10-15,19-20,24-26,28H,5-9,16-18,32H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/b15-14+/t25-,26+,28+/m1/s1
InChIKeyDXOAAWKCOREWGR-GMFYUHATSA-N
XLogP3.41
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.87
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 155524958) is N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)C2CCCCC2)s1.
What is the InChIKey of N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DXOAAWKCOREWGR-GMFYUHATSA-N. The full InChI is InChI=1S/C31H45N5O5S2/c1-20(2)16-26(29(37)34-25(14-15-43(4,40)41)17-22-10-12-23(18-32)13-11-22)35-31(39)28(24-8-6-5-7-9-24)36-30(38)27-19-33-21(3)42-27/h10-15,19-20,24-26,28H,5-9,16-18,32H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/b15-14+/t25-,26+,28+/m1/s1.
What are the key properties of N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 631.87 g/mol, XLogP of 3.41, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155524958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).