2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C55H80N10O18S — CID 91020384

About 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 91020384) has the molecular formula C55H80N10O18S and a molecular weight of 1201.36 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 91020384
• Molecular Formula: C55H80N10O18S
• Molecular Weight: 1201.36 g/mol
• Exact Mass: 1200.54
• IUPAC Name: 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C55H80N10O18S/c66-44(56-24-10-8-15-41(52(79)80)60-54(83)61-42(53(81)82)22-23-46(68)69)16-6-1-2-7-17-45(67)59-40(51(77)78)14-9-11-25-57-50(76)43(31-36-12-4-3-5-13-36)62-55(84)58-38-20-18-37(19-21-38)30-39-32-64(34-48(72)73)27-26-63(33-47(70)71)28-29-65(39)35-49(74)75/h3-5,12-13,18-21,39-43H,1-2,6-11,14-17,22-35H2,(H,56,66)(H,57,76)(H,59,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,81,82)(H2,58,62,84)(H2,60,61,83)
• InChIKey: IBPUPFIWVXMJAE-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 423.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.36
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 91020384) is 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is IBPUPFIWVXMJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80N10O18S/c66-44(56-24-10-8-15-41(52(79)80)60-54(83)61-42(53(81)82)22-23-46(68)69)16-6-1-2-7-17-45(67)59-40(51(77)78)14-9-11-25-57-50(76)43(31-36-12-4-3-5-13-36)62-55(84)58-38-20-18-37(19-21-38)30-39-32-64(34-48(72)73)27-26-63(33-47(70)71)28-29-65(39)35-49(74)75/h3-5,12-13,18-21,39-43H,1-2,6-11,14-17,22-35H2,(H,56,66)(H,57,76)(H,59,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,81,82)(H2,58,62,84)(H2,60,61,83).

What are the key properties of 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1201.36 g/mol, XLogP of 1.22, 39 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 91020384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).