(3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

C38H55N7O9S2 — CID 15168191

About (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 15168191) has the molecular formula C38H55N7O9S2 and a molecular weight of 818.03 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 15168191
• Molecular Formula: C38H55N7O9S2
• Molecular Weight: 818.03 g/mol
• Exact Mass: 817.35
• IUPAC Name: (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C38H55N7O9S2/c1-22(2)18-30(37(53)42-28(15-17-56-4)35(51)43-29(33(40)49)21-32(47)48)44-38(54)31(20-23-8-6-5-7-9-23)45-36(52)27(14-16-55-3)41-34(50)26(39)19-24-10-12-25(46)13-11-24/h5-13,22,26-31,46H,14-21,39H2,1-4H3,(H2,40,49)(H,41,50)(H,42,53)(H,43,51)(H,44,54)(H,45,52)(H,47,48)/t26-,27+,28-,29-,30+,31-/m0/s1
• InChIKey: JRLZOSJEGCSPDI-YYPWWLTISA-N
• XLogP: 0.44
• TPSA: 272.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.03
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 15168191) is (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is JRLZOSJEGCSPDI-YYPWWLTISA-N. The full InChI is InChI=1S/C38H55N7O9S2/c1-22(2)18-30(37(53)42-28(15-17-56-4)35(51)43-29(33(40)49)21-32(47)48)44-38(54)31(20-23-8-6-5-7-9-23)45-36(52)27(14-16-55-3)41-34(50)26(39)19-24-10-12-25(46)13-11-24/h5-13,22,26-31,46H,14-21,39H2,1-4H3,(H2,40,49)(H,41,50)(H,42,53)(H,43,51)(H,44,54)(H,45,52)(H,47,48)/t26-,27+,28-,29-,30+,31-/m0/s1.

What are the key properties of (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 818.03 g/mol, XLogP of 0.44, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15168191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).