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

C28H30F5N5O7 — CID 118347217

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

3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide (PubChem CID 118347217) has the molecular formula C28H30F5N5O7 and a molecular weight of 643.57 g/mol. Its IUPAC name is 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
• PubChem CID: 118347217
• Molecular Formula: C28H30F5N5O7
• Molecular Weight: 643.57 g/mol
• Exact Mass: 643.21
• IUPAC Name: 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
• SMILES: C[C@H]1NC(=O)C(C2COC2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
• InChI: InChI=1S/C28H30F5N5O7/c1-10-24(40)14(7-13-16(29)18(31)20(33)19(32)17(13)30)36-25(41)21(37-26(42)22-15(39)5-4-6-34-22)11(2)35-27(43)23(12-8-45-9-12)38(3)28(10)44/h4-6,10-12,14,21,23-24,39-40H,7-9H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t10-,11-,14+,21+,23?,24+/m1/s1
• InChIKey: BZNPESDNEDJEQX-BHLHCBNBSA-N
• XLogP: 0.30
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide (CID 118347217) is 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)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-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide is C[C@H]1NC(=O)C(C2COC2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.

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

The InChIKey is BZNPESDNEDJEQX-BHLHCBNBSA-N. The full InChI is InChI=1S/C28H30F5N5O7/c1-10-24(40)14(7-13-16(29)18(31)20(33)19(32)17(13)30)36-25(41)21(37-26(42)22-15(39)5-4-6-34-22)11(2)35-27(43)23(12-8-45-9-12)38(3)28(10)44/h4-6,10-12,14,21,23-24,39-40H,7-9H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t10-,11-,14+,21+,23?,24+/m1/s1.

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

3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide has a molecular weight of 643.57 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 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-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118347217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).