(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C34H42N8O7S2 — CID 134827431

About (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 134827431) has the molecular formula C34H42N8O7S2 and a molecular weight of 738.89 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 134827431
• Molecular Formula: C34H42N8O7S2
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.26
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C34H42N8O7S2/c1-51-11-10-25(41-32(46)26(39-29(43)14-35)12-19-15-36-23-8-4-2-6-21(19)23)31(45)38-17-30(44)40-28(18-50)33(47)42-27(34(48)49)13-20-16-37-24-9-5-3-7-22(20)24/h2-9,15-16,25-28,36-37,50H,10-14,17-18,35H2,1H3,(H,38,45)(H,39,43)(H,40,44)(H,41,46)(H,42,47)(H,48,49)/t25-,26-,27-,28-/m0/s1
• InChIKey: CNAGTOGHUFEBBR-LJWNLINESA-N
• XLogP: 0.22
• TPSA: 240.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 134827431) is (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is CNAGTOGHUFEBBR-LJWNLINESA-N. The full InChI is InChI=1S/C34H42N8O7S2/c1-51-11-10-25(41-32(46)26(39-29(43)14-35)12-19-15-36-23-8-4-2-6-21(19)23)31(45)38-17-30(44)40-28(18-50)33(47)42-27(34(48)49)13-20-16-37-24-9-5-3-7-22(20)24/h2-9,15-16,25-28,36-37,50H,10-14,17-18,35H2,1H3,(H,38,45)(H,39,43)(H,40,44)(H,41,46)(H,42,47)(H,48,49)/t25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 738.89 g/mol, XLogP of 0.22, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 134827431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).