(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C27H39N3O2 — CID 9129665

About (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 9129665) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
• PubChem CID: 9129665
• Molecular Formula: C27H39N3O2
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.30
• IUPAC Name: (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
• SMILES: Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N[C@H](c1ccc(C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C27H39N3O2/c1-17(2)24(21-12-14-22(15-13-21)27(6,7)8)29-20(5)26(32)28-16-23(31)30-25-18(3)10-9-11-19(25)4/h9-15,17,20,24,29H,16H2,1-8H3,(H,28,32)(H,30,31)/t20-,24-/m0/s1
• InChIKey: QHITWVDPAUKWHE-RDPSFJRHSA-N
• XLogP: 5.03
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?

The IUPAC name of (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 9129665) is (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N[C@H](c1ccc(C(C)(C)C)cc1)C(C)C.

What is the InChIKey of (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?

The InChIKey is QHITWVDPAUKWHE-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-17(2)24(21-12-14-22(15-13-21)27(6,7)8)29-20(5)26(32)28-16-23(31)30-25-18(3)10-9-11-19(25)4/h9-15,17,20,24,29H,16H2,1-8H3,(H,28,32)(H,30,31)/t20-,24-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?

(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 437.63 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9129665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).