3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide

C28H34F4N6O6 — CID 118347084

About 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide

3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide (PubChem CID 118347084) has the molecular formula C28H34F4N6O6 and a molecular weight of 626.61 g/mol. Its IUPAC name is 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
• PubChem CID: 118347084
• Molecular Formula: C28H34F4N6O6
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.25
• IUPAC Name: 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
• SMILES: CC(C)C(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)NC1=O
• InChI: InChI=1S/C28H34F4N6O6/c1-10(2)11(3)19-26(42)34-13(5)20(37-28(44)21-16(39)7-6-8-33-21)27(43)35-15(22(40)12(4)25(41)36-19)9-14-17(29)18(30)24(32)38-23(14)31/h6-8,10-13,15,19-20,22,39-40H,9H2,1-5H3,(H,34,42)(H,35,43)(H,36,41)(H,37,44)/t11?,12-,13-,15+,19?,20+,22+/m1/s1
• InChIKey: TWQUMNUHCVPPEF-VKYWWQCYSA-N
• XLogP: 0.86
• TPSA: 182.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

The IUPAC name of 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide (CID 118347084) is 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide.

What is the SMILES notation for 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide is CC(C)C(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)NC1=O.

What is the InChIKey of 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

The InChIKey is TWQUMNUHCVPPEF-VKYWWQCYSA-N. The full InChI is InChI=1S/C28H34F4N6O6/c1-10(2)11(3)19-26(42)34-13(5)20(37-28(44)21-16(39)7-6-8-33-21)27(43)35-15(22(40)12(4)25(41)36-19)9-14-17(29)18(30)24(32)38-23(14)31/h6-8,10-13,15,19-20,22,39-40H,9H2,1-5H3,(H,34,42)(H,35,43)(H,36,41)(H,37,44)/t11?,12-,13-,15+,19?,20+,22+/m1/s1.

What are the key properties of 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide has a molecular weight of 626.61 g/mol, XLogP of 0.86, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(3-methylbutan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118347084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).