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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C33H49N5O5S2 — CID 155551453

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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](CC2CCC(C)CC2)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/C33H49N5O5S2/c1-21(2)16-28(31(39)36-27(14-15-45(5,42)43)17-24-10-12-26(19-34)13-11-24)37-32(40)29(18-25-8-6-22(3)7-9-25)38-33(41)30-20-35-23(4)44-30/h10-15,20-22,25,27-29H,6-9,16-19,34H2,1-5H3,(H,36,39)(H,37,40)(H,38,41)/b15-14+/t22?,25?,27-,28+,29+/m1/s1
InChIKeyLYVITSMDUSDKJC-RKQIBMIGSA-N
MW659.92 g/mol
LogP4.04
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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155551453) 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-methyl-1-oxopentan-2-yl]amino]-3-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID155551453
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-methyl-1-oxopentan-2-yl]amino]-3-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](CC2CCC(C)CC2)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/C33H49N5O5S2/c1-21(2)16-28(31(39)36-27(14-15-45(5,42)43)17-24-10-12-26(19-34)13-11-24)37-32(40)29(18-25-8-6-22(3)7-9-25)38-33(41)30-20-35-23(4)44-30/h10-15,20-22,25,27-29H,6-9,16-19,34H2,1-5H3,(H,36,39)(H,37,40)(H,38,41)/b15-14+/t22?,25?,27-,28+,29+/m1/s1
InChIKeyLYVITSMDUSDKJC-RKQIBMIGSA-N
XLogP4.04
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.92
LogP ≤ 54.04
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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 155551453) 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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)N[C@@H](CC2CCC(C)CC2)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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is LYVITSMDUSDKJC-RKQIBMIGSA-N. The full InChI is InChI=1S/C33H49N5O5S2/c1-21(2)16-28(31(39)36-27(14-15-45(5,42)43)17-24-10-12-26(19-34)13-11-24)37-32(40)29(18-25-8-6-22(3)7-9-25)38-33(41)30-20-35-23(4)44-30/h10-15,20-22,25,27-29H,6-9,16-19,34H2,1-5H3,(H,36,39)(H,37,40)(H,38,41)/b15-14+/t22?,25?,27-,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-methyl-1-oxopentan-2-yl]amino]-3-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 659.92 g/mol, XLogP of 4.04, 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-(4-methylcyclohexyl)-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155551453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).