2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide

C29H35N5O3S — CID 167016777

About 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide

2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide (PubChem CID 167016777) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide
• PubChem CID: 167016777
• Molecular Formula: C29H35N5O3S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C(C)C#N)Cc1ccccc1
• InChI: InChI=1S/C29H35N5O3S/c1-5-26(35)33-24(15-27-34-23-12-11-21(18(2)3)14-25(23)38-27)29(37)32-22(13-20-9-7-6-8-10-20)17-31-28(36)19(4)16-30/h6-12,14,18-19,22,24H,5,13,15,17H2,1-4H3,(H,31,36)(H,32,37)(H,33,35)/t19?,22-,24-/m0/s1
• InChIKey: LBGWCIYQLSHGOD-SMBZHLNDSA-N
• XLogP: 3.86
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide?

The IUPAC name of 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide (CID 167016777) is 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide.

What is the SMILES notation for 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide?

The canonical SMILES for 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C(C)C#N)Cc1ccccc1.

What is the InChIKey of 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide?

The InChIKey is LBGWCIYQLSHGOD-SMBZHLNDSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-5-26(35)33-24(15-27-34-23-12-11-21(18(2)3)14-25(23)38-27)29(37)32-22(13-20-9-7-6-8-10-20)17-31-28(36)19(4)16-30/h6-12,14,18-19,22,24H,5,13,15,17H2,1-4H3,(H,31,36)(H,32,37)(H,33,35)/t19?,22-,24-/m0/s1.

What are the key properties of 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide?

2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide has a molecular weight of 533.70 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]propanamide is sourced from PubChem (CID 167016777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).