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

C28H33F4N5O7 — CID 73425644

IUPAC3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
SMILESCC(C)CC1C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2c(F)nc(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C
InChIInChI=1S/C28H33F4N5O7/c1-11(2)9-16-28(43)44-13(4)20(35-26(41)21-17(38)7-6-8-33-21)25(40)34-15(22(39)12(3)27(42)37(16)5)10-14-18(29)19(30)24(32)36-23(14)31/h6-8,11-13,15-16,20,22,38-39H,9-10H2,1-5H3,(H,34,40)(H,35,41)/t12-,13-,15+,16?,20+,22+/m1/s1
InChIKeyXMRFOLKEDJQBHG-NQFICISVSA-N
MW627.59 g/mol
LogP1.38
Rot. Bonds6

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

3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide (PubChem CID 73425644) has the molecular formula C28H33F4N5O7 and a molecular weight of 627.59 g/mol. Its IUPAC name is 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
PubChem CID73425644
Molecular FormulaC28H33F4N5O7
Molecular Weight627.59 g/mol
Exact Mass627.23
IUPAC Name3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
SMILESCC(C)CC1C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2c(F)nc(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C
InChIInChI=1S/C28H33F4N5O7/c1-11(2)9-16-28(43)44-13(4)20(35-26(41)21-17(38)7-6-8-33-21)25(40)34-15(22(39)12(3)27(42)37(16)5)10-14-18(29)19(30)24(32)36-23(14)31/h6-8,11-13,15-16,20,22,38-39H,9-10H2,1-5H3,(H,34,40)(H,35,41)/t12-,13-,15+,16?,20+,22+/m1/s1
InChIKeyXMRFOLKEDJQBHG-NQFICISVSA-N
XLogP1.38
TPSA171.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.59
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide (CID 73425644) is 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide is CC(C)CC1C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2c(F)nc(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C.
What is the InChIKey of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The InChIKey is XMRFOLKEDJQBHG-NQFICISVSA-N. The full InChI is InChI=1S/C28H33F4N5O7/c1-11(2)9-16-28(43)44-13(4)20(35-26(41)21-17(38)7-6-8-33-21)25(40)34-15(22(39)12(3)27(42)37(16)5)10-14-18(29)19(30)24(32)36-23(14)31/h6-8,11-13,15-16,20,22,38-39H,9-10H2,1-5H3,(H,34,40)(H,35,41)/t12-,13-,15+,16?,20+,22+/m1/s1.
What are the key properties of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide has a molecular weight of 627.59 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide is sourced from PubChem (CID 73425644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).