(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C34H51N7O10S2 — CID 46226220

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 46226220) has the molecular formula C34H51N7O10S2 and a molecular weight of 781.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 46226220
• Molecular Formula: C34H51N7O10S2
• Molecular Weight: 781.95 g/mol
• Exact Mass: 781.31
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
• InChI: InChI=1S/C34H51N7O10S2/c1-20(2)17-25(34(48)49)40-31(45)23(11-5-6-16-35)38-32(46)24(14-15-30(43)44)39-33(47)26(19-52)37-29(42)18-36-53(50,51)28-13-8-9-21-22(28)10-7-12-27(21)41(3)4/h7-10,12-13,20,23-26,36,52H,5-6,11,14-19,35H2,1-4H3,(H,37,42)(H,38,46)(H,39,47)(H,40,45)(H,43,44)(H,48,49)/t23-,24-,25-,26-/m0/s1
• InChIKey: MALIQHFKCOOFDW-CQJMVLFOSA-N
• XLogP: 0.18
• TPSA: 266.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.95
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 46226220) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)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)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is MALIQHFKCOOFDW-CQJMVLFOSA-N. The full InChI is InChI=1S/C34H51N7O10S2/c1-20(2)17-25(34(48)49)40-31(45)23(11-5-6-16-35)38-32(46)24(14-15-30(43)44)39-33(47)26(19-52)37-29(42)18-36-53(50,51)28-13-8-9-21-22(28)10-7-12-27(21)41(3)4/h7-10,12-13,20,23-26,36,52H,5-6,11,14-19,35H2,1-4H3,(H,37,42)(H,38,46)(H,39,47)(H,40,45)(H,43,44)(H,48,49)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 781.95 g/mol, XLogP of 0.18, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46226220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).