2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C51H72IN11O16S — CID 167109221

About 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 167109221) has the molecular formula C51H72IN11O16S and a molecular weight of 1254.17 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 167109221
• Molecular Formula: C51H72IN11O16S
• Molecular Weight: 1254.17 g/mol
• Exact Mass: 1253.39
• IUPAC Name: 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)Nc1cccc(-c2cn(CCOCCOCCOCCC(=O)NC(CCCCNC=S)C(=O)NC(CCCCNC(=O)Cc3ccc(I)cc3)C(=O)O)nn2)c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C51H72IN11O16S/c52-36-15-13-34(14-16-36)30-44(65)54-21-5-2-11-39(47(69)70)58-46(68)38(10-1-4-20-53-33-80)57-43(64)19-24-77-26-28-79-29-27-78-25-23-63-32-42(61-62-63)35-8-7-9-37(31-35)56-50(75)55-22-6-3-12-40(48(71)72)59-51(76)60-41(49(73)74)17-18-45(66)67/h7-9,13-16,31-33,38-41H,1-6,10-12,17-30H2,(H,53,80)(H,54,65)(H,57,64)(H,58,68)(H,66,67)(H,69,70)(H,71,72)(H,73,74)(H2,55,56,75)(H2,59,60,76)
• InChIKey: HZJFAIDCGRPHMX-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 389.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.17
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 167109221) is 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)Nc1cccc(-c2cn(CCOCCOCCOCCC(=O)NC(CCCCNC=S)C(=O)NC(CCCCNC(=O)Cc3ccc(I)cc3)C(=O)O)nn2)c1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is HZJFAIDCGRPHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72IN11O16S/c52-36-15-13-34(14-16-36)30-44(65)54-21-5-2-11-39(47(69)70)58-46(68)38(10-1-4-20-53-33-80)57-43(64)19-24-77-26-28-79-29-27-78-25-23-63-32-42(61-62-63)35-8-7-9-37(31-35)56-50(75)55-22-6-3-12-40(48(71)72)59-51(76)60-41(49(73)74)17-18-45(66)67/h7-9,13-16,31-33,38-41H,1-6,10-12,17-30H2,(H,53,80)(H,54,65)(H,57,64)(H,58,68)(H,66,67)(H,69,70)(H,71,72)(H,73,74)(H2,55,56,75)(H2,59,60,76).

What are the key properties of 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1254.17 g/mol, XLogP of 2.65, 43 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-6-(methanethioylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167109221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).