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

C25H36N6O6S — CID 22796391

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

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 22796391) has the molecular formula C25H36N6O6S and a molecular weight of 548.67 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
• PubChem CID: 22796391
• Molecular Formula: C25H36N6O6S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.24
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
• SMILES: CCCC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C25H36N6O6S/c1-3-6-18(22(27)34)29-25(37)20(12-21(32)33)31-24(36)19(9-10-38-2)30-23(35)16(26)11-14-13-28-17-8-5-4-7-15(14)17/h4-5,7-8,13,16,18-20,28H,3,6,9-12,26H2,1-2H3,(H2,27,34)(H,29,37)(H,30,35)(H,31,36)(H,32,33)/t16-,18?,19-,20-/m0/s1
• InChIKey: DCYNOLNPKYQRFN-ZCGPSCNVSA-N
• XLogP: 0.01
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	0.01
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-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid (CID 22796391) is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is DCYNOLNPKYQRFN-ZCGPSCNVSA-N. The full InChI is InChI=1S/C25H36N6O6S/c1-3-6-18(22(27)34)29-25(37)20(12-21(32)33)31-24(36)19(9-10-38-2)30-23(35)16(26)11-14-13-28-17-8-5-4-7-15(14)17/h4-5,7-8,13,16,18-20,28H,3,6,9-12,26H2,1-2H3,(H2,27,34)(H,29,37)(H,30,35)(H,31,36)(H,32,33)/t16-,18?,19-,20-/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-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 548.67 g/mol, XLogP of 0.01, 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-[(1-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22796391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).