7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid

C49H54FN7O16 — CID 158463779

About 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid

7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid (PubChem CID 158463779) has the molecular formula C49H54FN7O16 and a molecular weight of 1015.00 g/mol. Its IUPAC name is 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid.

Molecular Properties

• Compound Name: 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid
• PubChem CID: 158463779
• Molecular Formula: C49H54FN7O16
• Molecular Weight: 1015.00 g/mol
• Exact Mass: 1014.36
• IUPAC Name: 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)C(CC(=O)O)CC(=O)CCC(NC(=O)c2ccc([18F])nc2)C(=O)O)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H54FN7O16/c50-39-18-14-32(26-52-39)44(65)54-36(47(69)70)16-15-34(58)23-33(24-41(61)62)42(63)53-25-27-8-12-30(13-9-27)43(64)55-38(22-28-10-11-29-5-1-2-6-31(29)21-28)45(66)51-20-4-3-7-35(46(67)68)56-49(73)57-37(48(71)72)17-19-40(59)60/h1-2,5-6,8-14,18,21,26,33,35-38H,3-4,7,15-17,19-20,22-25H2,(H,51,66)(H,53,63)(H,54,65)(H,55,64)(H,59,60)(H,61,62)(H,67,68)(H,69,70)(H,71,72)(H2,56,57,73)/i50-1
• InChIKey: ZDTDHMCBBKDLEQ-RIIFNPPHSA-N
• XLogP: 2.40
• TPSA: 373.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.00
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid?

The IUPAC name of 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid (CID 158463779) is 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid.

What is the SMILES notation for 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid?

The canonical SMILES for 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)C(CC(=O)O)CC(=O)CCC(NC(=O)c2ccc([18F])nc2)C(=O)O)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid?

The InChIKey is ZDTDHMCBBKDLEQ-RIIFNPPHSA-N. The full InChI is InChI=1S/C49H54FN7O16/c50-39-18-14-32(26-52-39)44(65)54-36(47(69)70)16-15-34(58)23-33(24-41(61)62)42(63)53-25-27-8-12-30(13-9-27)43(64)55-38(22-28-10-11-29-5-1-2-6-31(29)21-28)45(66)51-20-4-3-7-35(46(67)68)56-49(73)57-37(48(71)72)17-19-40(59)60/h1-2,5-6,8-14,18,21,26,33,35-38H,3-4,7,15-17,19-20,22-25H2,(H,51,66)(H,53,63)(H,54,65)(H,55,64)(H,59,60)(H,61,62)(H,67,68)(H,69,70)(H,71,72)(H2,56,57,73)/i50-1.

What are the key properties of 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid?

7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid has a molecular weight of 1015.00 g/mol, XLogP of 2.40, 30 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid is sourced from PubChem (CID 158463779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).