(2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C31H42N6O10S — CID 10009860

About (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 10009860) has the molecular formula C31H42N6O10S and a molecular weight of 690.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10009860
• Molecular Formula: C31H42N6O10S
• Molecular Weight: 690.78 g/mol
• Exact Mass: 690.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1cc(O)c(O)c(SCC(N)C(=O)O)c1)C(=O)O
• InChI: InChI=1S/C31H42N6O10S/c1-16(2)8-22(31(46)47)37-29(43)21(10-17-6-4-3-5-7-17)36-26(40)14-34-25(39)13-35-28(42)19(32)9-18-11-23(38)27(41)24(12-18)48-15-20(33)30(44)45/h3-7,11-12,16,19-22,38,41H,8-10,13-15,32-33H2,1-2H3,(H,34,39)(H,35,42)(H,36,40)(H,37,43)(H,44,45)(H,46,47)/t19?,20?,21-,22-/m0/s1
• InChIKey: FRXUYAUBELIXJW-UJKMTWAASA-N
• XLogP: -0.95
• TPSA: 283.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.78
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 10009860) is (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1cc(O)c(O)c(SCC(N)C(=O)O)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is FRXUYAUBELIXJW-UJKMTWAASA-N. The full InChI is InChI=1S/C31H42N6O10S/c1-16(2)8-22(31(46)47)37-29(43)21(10-17-6-4-3-5-7-17)36-26(40)14-34-25(39)13-35-28(42)19(32)9-18-11-23(38)27(41)24(12-18)48-15-20(33)30(44)45/h3-7,11-12,16,19-22,38,41H,8-10,13-15,32-33H2,1-2H3,(H,34,39)(H,35,42)(H,36,40)(H,37,43)(H,44,45)(H,46,47)/t19?,20?,21-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 690.78 g/mol, XLogP of -0.95, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10009860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).