2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid

C50H56FN7O16 — CID 157198751

About 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid

2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid (PubChem CID 157198751) has the molecular formula C50H56FN7O16 and a molecular weight of 1029.03 g/mol. Its IUPAC name is 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid
• PubChem CID: 157198751
• Molecular Formula: C50H56FN7O16
• Molecular Weight: 1029.03 g/mol
• Exact Mass: 1028.38
• IUPAC Name: 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)CCC(CC(=O)C(CCC(=O)O)NC(=O)c2ccnc([18F])c2)C(=O)O)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C50H56FN7O16/c51-40-26-33(20-22-52-40)45(66)55-35(15-18-42(61)62)39(59)25-34(47(68)69)14-17-41(60)54-27-28-8-12-31(13-9-28)44(65)56-38(24-29-10-11-30-5-1-2-6-32(30)23-29)46(67)53-21-4-3-7-36(48(70)71)57-50(74)58-37(49(72)73)16-19-43(63)64/h1-2,5-6,8-13,20,22-23,26,34-38H,3-4,7,14-19,21,24-25,27H2,(H,53,67)(H,54,60)(H,55,66)(H,56,65)(H,61,62)(H,63,64)(H,68,69)(H,70,71)(H,72,73)(H2,57,58,74)/i51-1
• InChIKey: GRFKHINDFQNWHR-HANGLZGDSA-N
• XLogP: 2.79
• TPSA: 373.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.03
LogP ≤ 5	2.79
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 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid?

The IUPAC name of 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid (CID 157198751) is 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid.

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

The canonical SMILES for 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)CCC(CC(=O)C(CCC(=O)O)NC(=O)c2ccnc([18F])c2)C(=O)O)cc1)C(=O)O)C(=O)O.

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

The InChIKey is GRFKHINDFQNWHR-HANGLZGDSA-N. The full InChI is InChI=1S/C50H56FN7O16/c51-40-26-33(20-22-52-40)45(66)55-35(15-18-42(61)62)39(59)25-34(47(68)69)14-17-41(60)54-27-28-8-12-31(13-9-28)44(65)56-38(24-29-10-11-30-5-1-2-6-32(30)23-29)46(67)53-21-4-3-7-36(48(70)71)57-50(74)58-37(49(72)73)16-19-43(63)64/h1-2,5-6,8-13,20,22-23,26,34-38H,3-4,7,14-19,21,24-25,27H2,(H,53,67)(H,54,60)(H,55,66)(H,56,65)(H,61,62)(H,63,64)(H,68,69)(H,70,71)(H,72,73)(H2,57,58,74)/i51-1.

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

2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid has a molecular weight of 1029.03 g/mol, XLogP of 2.79, 31 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid is sourced from PubChem (CID 157198751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).