(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride

C26H39ClN6O6S — CID 22796386

About (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride (PubChem CID 22796386) has the molecular formula C26H39ClN6O6S and a molecular weight of 599.15 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
• PubChem CID: 22796386
• Molecular Formula: C26H39ClN6O6S
• Molecular Weight: 599.15 g/mol
• Exact Mass: 598.23
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(N)=O.Cl
• InChI: InChI=1S/C26H38N6O6S.ClH/c1-14(2)10-20(23(28)35)31-26(38)21(12-22(33)34)32-25(37)19(8-9-39-3)30-24(36)17(27)11-15-13-29-18-7-5-4-6-16(15)18;/h4-7,13-14,17,19-21,29H,8-12,27H2,1-3H3,(H2,28,35)(H,30,36)(H,31,38)(H,32,37)(H,33,34);1H/t17-,19-,20+,21-;/m0./s1
• InChIKey: UXQNPTLNPZRWOR-XBMNLOLPSA-N
• XLogP: 0.67
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.15
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride (CID 22796386) is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride is CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(N)=O.Cl.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride?

The InChIKey is UXQNPTLNPZRWOR-XBMNLOLPSA-N. The full InChI is InChI=1S/C26H38N6O6S.ClH/c1-14(2)10-20(23(28)35)31-26(38)21(12-22(33)34)32-25(37)19(8-9-39-3)30-24(36)17(27)11-15-13-29-18-7-5-4-6-16(15)18;/h4-7,13-14,17,19-21,29H,8-12,27H2,1-3H3,(H2,28,35)(H,30,36)(H,31,38)(H,32,37)(H,33,34);1H/t17-,19-,20+,21-;/m0./s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride?

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride has a molecular weight of 599.15 g/mol, XLogP of 0.67, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 22796386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).