(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C36H49N5O10S — CID 139447405

About (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 139447405) has the molecular formula C36H49N5O10S and a molecular weight of 743.88 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 139447405
• Molecular Formula: C36H49N5O10S
• Molecular Weight: 743.88 g/mol
• Exact Mass: 743.32
• IUPAC Name: (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CCS)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C36H49N5O10S/c42-30(16-18-52)38-21-22-8-12-25(13-9-22)32(45)39-29(20-23-10-11-24-5-1-2-6-26(24)19-23)33(46)37-17-4-3-7-27(34(47)48)40-36(51)41-28(35(49)50)14-15-31(43)44/h1-2,5-6,10-11,19,22,25,27-29,52H,3-4,7-9,12-18,20-21H2,(H,37,46)(H,38,42)(H,39,45)(H,43,44)(H,47,48)(H,49,50)(H2,40,41,51)/t22?,25?,27?,28-,29?/m0/s1
• InChIKey: PBAXVOQYRFXCCP-WYVQKQSCSA-N
• XLogP: 2.47
• TPSA: 240.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.88
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 139447405) is (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CCS)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is PBAXVOQYRFXCCP-WYVQKQSCSA-N. The full InChI is InChI=1S/C36H49N5O10S/c42-30(16-18-52)38-21-22-8-12-25(13-9-22)32(45)39-29(20-23-10-11-24-5-1-2-6-26(24)19-23)33(46)37-17-4-3-7-27(34(47)48)40-36(51)41-28(35(49)50)14-15-31(43)44/h1-2,5-6,10-11,19,22,25,27-29,52H,3-4,7-9,12-18,20-21H2,(H,37,46)(H,38,42)(H,39,45)(H,43,44)(H,47,48)(H,49,50)(H2,40,41,51)/t22?,25?,27?,28-,29?/m0/s1.

What are the key properties of (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 743.88 g/mol, XLogP of 2.47, 21 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 139447405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).