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

C34H45N7O8S — CID 11216264

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

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 11216264) has the molecular formula C34H45N7O8S and a molecular weight of 711.84 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11216264
• Molecular Formula: C34H45N7O8S
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.31
• IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: COCN[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C34H45N7O8S/c1-20(37-19-49-2)31(45)40-27(16-22-18-36-24-12-8-7-11-23(22)24)33(47)38-25(13-14-50-3)32(46)41-28(17-29(42)43)34(48)39-26(30(35)44)15-21-9-5-4-6-10-21/h4-12,18,20,25-28,36-37H,13-17,19H2,1-3H3,(H2,35,44)(H,38,47)(H,39,48)(H,40,45)(H,41,46)(H,42,43)/t20-,25-,26-,27-,28-/m0/s1
• InChIKey: TZYQSUGRLZIBHC-NARHFVKUSA-N
• XLogP: 0.19
• TPSA: 233.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 11216264) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is COCN[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

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

The InChIKey is TZYQSUGRLZIBHC-NARHFVKUSA-N. The full InChI is InChI=1S/C34H45N7O8S/c1-20(37-19-49-2)31(45)40-27(16-22-18-36-24-12-8-7-11-23(22)24)33(47)38-25(13-14-50-3)32(46)41-28(17-29(42)43)34(48)39-26(30(35)44)15-21-9-5-4-6-10-21/h4-12,18,20,25-28,36-37H,13-17,19H2,1-3H3,(H2,35,44)(H,38,47)(H,39,48)(H,40,45)(H,41,46)(H,42,43)/t20-,25-,26-,27-,28-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 711.84 g/mol, XLogP of 0.19, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(methoxymethylamino)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11216264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).