cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)

C48H62GdN8O12+3 — CID 159847871

About cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)

cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+) (PubChem CID 159847871) has the molecular formula C48H62GdN8O12+3 and a molecular weight of 1100.32 g/mol. Its IUPAC name is cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+).

Molecular Properties

• Compound Name: cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)
• PubChem CID: 159847871
• Molecular Formula: C48H62GdN8O12+3
• Molecular Weight: 1100.32 g/mol
• Exact Mass: 1100.37
• IUPAC Name: cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)
• SMILES: Cc1cc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCc3ccc(CNC(CC(C)C)C(=O)OC4CCCC4)cc3)c(O)c2O)CCNC(=O)c2cc(C)[nH]c(=O)c2O)c(O)c(=O)[nH]1.[Gd+3]
• InChI: InChI=1S/C48H62N8O12.Gd/c1-27(2)23-37(48(67)68-32-7-5-6-8-32)53-26-31-11-9-30(10-12-31)15-16-49-42(61)33-13-14-34(39(58)38(33)57)43(62)50-17-20-56(21-18-51-44(63)35-24-28(3)54-46(65)40(35)59)22-19-52-45(64)36-25-29(4)55-47(66)41(36)60;/h9-14,24-25,27,32,37,53,57-60H,5-8,15-23,26H2,1-4H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,54,65)(H,55,66);/q;+3
• InChIKey: NPNUZDJHPBCJNF-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 304.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.32
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)?

The IUPAC name of cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+) (CID 159847871) is cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+).

What is the SMILES notation for cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)?

The canonical SMILES for cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+) is Cc1cc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCc3ccc(CNC(CC(C)C)C(=O)OC4CCCC4)cc3)c(O)c2O)CCNC(=O)c2cc(C)[nH]c(=O)c2O)c(O)c(=O)[nH]1.[Gd+3].

What is the InChIKey of cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)?

The InChIKey is NPNUZDJHPBCJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N8O12.Gd/c1-27(2)23-37(48(67)68-32-7-5-6-8-32)53-26-31-11-9-30(10-12-31)15-16-49-42(61)33-13-14-34(39(58)38(33)57)43(62)50-17-20-56(21-18-51-44(63)35-24-28(3)54-46(65)40(35)59)22-19-52-45(64)36-25-29(4)55-47(66)41(36)60;/h9-14,24-25,27,32,37,53,57-60H,5-8,15-23,26H2,1-4H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,54,65)(H,55,66);/q;+3.

What are the key properties of cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+)?

cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+) has a molecular weight of 1100.32 g/mol, XLogP of 2.36, 23 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[[4-[2-[[4-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-2,3-dihydroxybenzoyl]amino]ethyl]phenyl]methylamino]-4-methylpentanoate;gadolinium(3+) is sourced from PubChem (CID 159847871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).