(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C34H51N7O9S2 — CID 46226206

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 46226206) has the molecular formula C34H51N7O9S2 and a molecular weight of 765.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 46226206
• Molecular Formula: C34H51N7O9S2
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.32
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
• InChI: InChI=1S/C34H51N7O9S2/c1-19(2)15-24(32(45)38-23(13-14-29(35)42)31(44)40-25(34(47)48)16-20(3)4)39-33(46)26(18-51)37-30(43)17-36-52(49,50)28-12-8-9-21-22(28)10-7-11-27(21)41(5)6/h7-12,19-20,23-26,36,51H,13-18H2,1-6H3,(H2,35,42)(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H,47,48)/t23-,24-,25-,26-/m0/s1
• InChIKey: OZTFVIRBJDKEQJ-CQJMVLFOSA-N
• XLogP: 0.50
• TPSA: 246.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 46226206) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is OZTFVIRBJDKEQJ-CQJMVLFOSA-N. The full InChI is InChI=1S/C34H51N7O9S2/c1-19(2)15-24(32(45)38-23(13-14-29(35)42)31(44)40-25(34(47)48)16-20(3)4)39-33(46)26(18-51)37-30(43)17-36-52(49,50)28-12-8-9-21-22(28)10-7-11-27(21)41(5)6/h7-12,19-20,23-26,36,51H,13-18H2,1-6H3,(H2,35,42)(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H,47,48)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 765.96 g/mol, XLogP of 0.50, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46226206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).