15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid

C83H125IN10O17 — CID 159461018

About 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid

15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid (PubChem CID 159461018) has the molecular formula C83H125IN10O17 and a molecular weight of 1661.87 g/mol. Its IUPAC name is 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid.

Molecular Properties

• Compound Name: 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid
• PubChem CID: 159461018
• Molecular Formula: C83H125IN10O17
• Molecular Weight: 1661.87 g/mol
• Exact Mass: 1660.83
• IUPAC Name: 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid
• SMILES: CCCC(NC(=O)NCCCCCNC(=O)CCCCCCC(=O)CCCCCC(CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)CCC(NC(=O)CN1CCN(C)CCN(C)CCN(CC(=O)O)CC1)C(=O)NC(CCCCCC(=O)CCCc1ccc(I)cc1)C(=O)O)Cc1cccc(C)c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C83H125IN10O17/c1-5-24-71(81(107)108)90-83(111)86-44-21-11-20-43-85-75(99)36-19-7-6-15-31-67(95)32-16-9-14-30-64(80(105)106)57-74(98)73(55-62-26-12-8-13-27-62)89-78(103)65(54-63-29-22-25-60(2)53-63)56-69(97)41-42-70(87-76(100)58-93-49-47-91(3)45-46-92(4)48-50-94(52-51-93)59-77(101)102)79(104)88-72(82(109)110)35-18-10-17-33-68(96)34-23-28-61-37-39-66(84)40-38-61/h8,12-13,22,25-27,29,37-40,53,64-65,70-73H,5-7,9-11,14-21,23-24,28,30-36,41-52,54-59H2,1-4H3,(H,85,99)(H,87,100)(H,88,104)(H,89,103)(H,101,102)(H,105,106)(H,107,108)(H,109,110)(H2,86,90,111)
• InChIKey: FDKGBCNXJFNCLC-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 387.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 56
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1661.87
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid?

The IUPAC name of 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid (CID 159461018) is 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid.

What is the SMILES notation for 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid?

The canonical SMILES for 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid is CCCC(NC(=O)NCCCCCNC(=O)CCCCCCC(=O)CCCCCC(CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)CCC(NC(=O)CN1CCN(C)CCN(C)CCN(CC(=O)O)CC1)C(=O)NC(CCCCCC(=O)CCCc1ccc(I)cc1)C(=O)O)Cc1cccc(C)c1)C(=O)O)C(=O)O.

What is the InChIKey of 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid?

The InChIKey is FDKGBCNXJFNCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H125IN10O17/c1-5-24-71(81(107)108)90-83(111)86-44-21-11-20-43-85-75(99)36-19-7-6-15-31-67(95)32-16-9-14-30-64(80(105)106)57-74(98)73(55-62-26-12-8-13-27-62)89-78(103)65(54-63-29-22-25-60(2)53-63)56-69(97)41-42-70(87-76(100)58-93-49-47-91(3)45-46-92(4)48-50-94(52-51-93)59-77(101)102)79(104)88-72(82(109)110)35-18-10-17-33-68(96)34-23-28-61-37-39-66(84)40-38-61/h8,12-13,22,25-27,29,37-40,53,64-65,70-73H,5-7,9-11,14-21,23-24,28,30-36,41-52,54-59H2,1-4H3,(H,85,99)(H,87,100)(H,88,104)(H,89,103)(H,101,102)(H,105,106)(H,107,108)(H,109,110)(H2,86,90,111).

What are the key properties of 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid?

15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid has a molecular weight of 1661.87 g/mol, XLogP of 8.75, 56 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid is sourced from PubChem (CID 159461018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).