N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide

C32H50N6O3S — CID 167016542

IUPACN-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CNC(=O)C(C)CN1CCN(C)CC1)C1CCCCC1
InChIInChI=1S/C32H50N6O3S/c1-5-23-12-13-25-28(18-23)42-30(35-25)19-26(34-29(39)6-2)32(41)36-27(24-10-8-7-9-11-24)20-33-31(40)22(3)21-38-16-14-37(4)15-17-38/h12-13,18,22,24,26-27H,5-11,14-17,19-21H2,1-4H3,(H,33,40)(H,34,39)(H,36,41)/t22?,26-,27+/m0/s1
InChIKeyJQPAKAAPLKPYNW-NYRYZVAPSA-N
MW598.86 g/mol
LogP3.36
Rot. Bonds13

About N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide

N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 167016542) has the molecular formula C32H50N6O3S and a molecular weight of 598.86 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID167016542
Molecular FormulaC32H50N6O3S
Molecular Weight598.86 g/mol
Exact Mass598.37
IUPAC NameN-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CNC(=O)C(C)CN1CCN(C)CC1)C1CCCCC1
InChIInChI=1S/C32H50N6O3S/c1-5-23-12-13-25-28(18-23)42-30(35-25)19-26(34-29(39)6-2)32(41)36-27(24-10-8-7-9-11-24)20-33-31(40)22(3)21-38-16-14-37(4)15-17-38/h12-13,18,22,24,26-27H,5-11,14-17,19-21H2,1-4H3,(H,33,40)(H,34,39)(H,36,41)/t22?,26-,27+/m0/s1
InChIKeyJQPAKAAPLKPYNW-NYRYZVAPSA-N
XLogP3.36
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.86
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide (CID 167016542) is N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide is CCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CNC(=O)C(C)CN1CCN(C)CC1)C1CCCCC1.
What is the InChIKey of N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is JQPAKAAPLKPYNW-NYRYZVAPSA-N. The full InChI is InChI=1S/C32H50N6O3S/c1-5-23-12-13-25-28(18-23)42-30(35-25)19-26(34-29(39)6-2)32(41)36-27(24-10-8-7-9-11-24)20-33-31(40)22(3)21-38-16-14-37(4)15-17-38/h12-13,18,22,24,26-27H,5-11,14-17,19-21H2,1-4H3,(H,33,40)(H,34,39)(H,36,41)/t22?,26-,27+/m0/s1.
What are the key properties of N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 598.86 g/mol, XLogP of 3.36, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 167016542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).