(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C45H67N8O11S+ — CID 129089335

About (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 129089335) has the molecular formula C45H67N8O11S+ and a molecular weight of 928.14 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 129089335
• Molecular Formula: C45H67N8O11S+
• Molecular Weight: 928.14 g/mol
• Exact Mass: 927.46
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CN(C)c1ccc(/C=C/c2cc[n+](CCCNC(=S)NCCCCC(NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C45H66N8O11S/c1-52(2)34-20-18-32(19-21-34)16-17-33-24-30-53(31-25-33)29-11-28-48-45(65)47-27-10-8-12-35(41(58)59)49-39(55)15-6-4-3-5-14-38(54)46-26-9-7-13-36(42(60)61)50-44(64)51-37(43(62)63)22-23-40(56)57/h16-21,24-25,30-31,35-37H,3-15,22-23,26-29H2,1-2H3,(H9-,46,47,48,49,50,51,54,55,56,57,58,59,60,61,62,63,64,65)/p+1/t35?,36-,37-/m0/s1
• InChIKey: XSYLMXVNVOEEIU-JXFJOITASA-O
• XLogP: 3.50
• TPSA: 279.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.14
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 129089335) is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CN(C)c1ccc(/C=C/c2cc[n+](CCCNC(=S)NCCCCC(NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is XSYLMXVNVOEEIU-JXFJOITASA-O. The full InChI is InChI=1S/C45H66N8O11S/c1-52(2)34-20-18-32(19-21-34)16-17-33-24-30-53(31-25-33)29-11-28-48-45(65)47-27-10-8-12-35(41(58)59)49-39(55)15-6-4-3-5-14-38(54)46-26-9-7-13-36(42(60)61)50-44(64)51-37(43(62)63)22-23-40(56)57/h16-21,24-25,30-31,35-37H,3-15,22-23,26-29H2,1-2H3,(H9-,46,47,48,49,50,51,54,55,56,57,58,59,60,61,62,63,64,65)/p+1/t35?,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 928.14 g/mol, XLogP of 3.50, 33 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 129089335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).