(2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide

C26H38N4O2S — CID 15342282

IUPAC(2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
SMILESCC(C)=CCN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1nccs1)C(C)C)C(C)C
InChIInChI=1S/C26H38N4O2S/c1-17(2)12-13-27-21(16-20-10-8-7-9-11-20)24(31)29-22(18(3)4)25(32)30-23(19(5)6)26-28-14-15-33-26/h7-12,14-15,18-19,21-23,27H,13,16H2,1-6H3,(H,29,31)(H,30,32)/t21-,22-,23-/m0/s1
InChIKeyPFDHHCIJPOAOJM-VABKMULXSA-N
MW470.68 g/mol
LogP4.26
Rot. Bonds12

About (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide

(2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide (PubChem CID 15342282) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
PubChem CID15342282
Molecular FormulaC26H38N4O2S
Molecular Weight470.68 g/mol
Exact Mass470.27
IUPAC Name(2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
SMILESCC(C)=CCN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1nccs1)C(C)C)C(C)C
InChIInChI=1S/C26H38N4O2S/c1-17(2)12-13-27-21(16-20-10-8-7-9-11-20)24(31)29-22(18(3)4)25(32)30-23(19(5)6)26-28-14-15-33-26/h7-12,14-15,18-19,21-23,27H,13,16H2,1-6H3,(H,29,31)(H,30,32)/t21-,22-,23-/m0/s1
InChIKeyPFDHHCIJPOAOJM-VABKMULXSA-N
XLogP4.26
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide 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 (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide (CID 15342282) is (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide is CC(C)=CCN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1nccs1)C(C)C)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide?
The InChIKey is PFDHHCIJPOAOJM-VABKMULXSA-N. The full InChI is InChI=1S/C26H38N4O2S/c1-17(2)12-13-27-21(16-20-10-8-7-9-11-20)24(31)29-22(18(3)4)25(32)30-23(19(5)6)26-28-14-15-33-26/h7-12,14-15,18-19,21-23,27H,13,16H2,1-6H3,(H,29,31)(H,30,32)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide?
(2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide has a molecular weight of 470.68 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide is sourced from PubChem (CID 15342282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).