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]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C32H47N5O5S2 — CID 155521286

IUPACN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-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](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIInChI=1S/C32H47N5O5S2/c1-21(2)16-27(30(38)35-26(14-15-44(4,41)42)17-24-10-12-25(19-33)13-11-24)36-31(39)28(18-23-8-6-5-7-9-23)37-32(40)29-20-34-22(3)43-29/h10-15,20-21,23,26-28H,5-9,16-19,33H2,1-4H3,(H,35,38)(H,36,39)(H,37,40)/b15-14+/t26-,27+,28+/m1/s1
InChIKeyDYMSMUGVJHOWOY-WHYQKWHESA-N
MW645.89 g/mol
LogP3.80
Rot. Bonds15

About 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]-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]-4-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155521286) has the molecular formula C32H47N5O5S2 and a molecular weight of 645.89 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-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID155521286
Molecular FormulaC32H47N5O5S2
Molecular Weight645.89 g/mol
Exact Mass645.30
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-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](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIInChI=1S/C32H47N5O5S2/c1-21(2)16-27(30(38)35-26(14-15-44(4,41)42)17-24-10-12-25(19-33)13-11-24)36-31(39)28(18-23-8-6-5-7-9-23)37-32(40)29-20-34-22(3)43-29/h10-15,20-21,23,26-28H,5-9,16-19,33H2,1-4H3,(H,35,38)(H,36,39)(H,37,40)/b15-14+/t26-,27+,28+/m1/s1
InChIKeyDYMSMUGVJHOWOY-WHYQKWHESA-N
XLogP3.80
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.89
LogP ≤ 53.80
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-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 155521286) is 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]-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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-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](CC(C)C)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-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DYMSMUGVJHOWOY-WHYQKWHESA-N. The full InChI is InChI=1S/C32H47N5O5S2/c1-21(2)16-27(30(38)35-26(14-15-44(4,41)42)17-24-10-12-25(19-33)13-11-24)36-31(39)28(18-23-8-6-5-7-9-23)37-32(40)29-20-34-22(3)43-29/h10-15,20-21,23,26-28H,5-9,16-19,33H2,1-4H3,(H,35,38)(H,36,39)(H,37,40)/b15-14+/t26-,27+,28+/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-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 645.89 g/mol, XLogP of 3.80, 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]-4-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155521286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).