(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide

C18H32N6O3S — CID 58731498

About (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide (PubChem CID 58731498) has the molecular formula C18H32N6O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide
• PubChem CID: 58731498
• Molecular Formula: C18H32N6O3S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.23
• IUPAC Name: (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide
• SMILES: CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
• InChI: InChI=1S/C18H32N6O3S/c1-11(2)7-15(18(27)23-13(16(19)25)5-6-28-4)24-17(26)14(20-3)8-12-9-21-10-22-12/h9-11,13-15,20H,5-8H2,1-4H3,(H2,19,25)(H,21,22)(H,23,27)(H,24,26)/t13-,14-,15-/m0/s1
• InChIKey: HSLTXZKEFQWZSM-KKUMJFAQSA-N
• XLogP: -0.21
• TPSA: 142.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide (CID 58731498) is (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide is CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide?

The InChIKey is HSLTXZKEFQWZSM-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H32N6O3S/c1-11(2)7-15(18(27)23-13(16(19)25)5-6-28-4)24-17(26)14(20-3)8-12-9-21-10-22-12/h9-11,13-15,20H,5-8H2,1-4H3,(H2,19,25)(H,21,22)(H,23,27)(H,24,26)/t13-,14-,15-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide has a molecular weight of 412.56 g/mol, XLogP of -0.21, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 58731498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).