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

C28H32F4N6O6 — CID 118347186

IUPACN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1NC(=O)C(C2CCC2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C28H32F4N6O6/c1-11-22(40)15(10-14-17(29)18(30)24(32)37-23(14)31)35-25(41)19(36-26(42)20-16(39)8-5-9-33-20)12(2)34-27(43)21(13-6-4-7-13)38(3)28(11)44/h5,8-9,11-13,15,19,21-22,39-40H,4,6-7,10H2,1-3H3,(H,34,43)(H,35,41)(H,36,42)/t11-,12-,15+,19+,21?,22+/m1/s1
InChIKeyLUACRGJZQVRJCF-RNIDKGMJSA-N
MW624.59 g/mol
LogP0.71
Rot. Bonds5

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

N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 118347186) has the molecular formula C28H32F4N6O6 and a molecular weight of 624.59 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID118347186
Molecular FormulaC28H32F4N6O6
Molecular Weight624.59 g/mol
Exact Mass624.23
IUPAC NameN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1NC(=O)C(C2CCC2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C28H32F4N6O6/c1-11-22(40)15(10-14-17(29)18(30)24(32)37-23(14)31)35-25(41)19(36-26(42)20-16(39)8-5-9-33-20)12(2)34-27(43)21(13-6-4-7-13)38(3)28(11)44/h5,8-9,11-13,15,19,21-22,39-40H,4,6-7,10H2,1-3H3,(H,34,43)(H,35,41)(H,36,42)/t11-,12-,15+,19+,21?,22+/m1/s1
InChIKeyLUACRGJZQVRJCF-RNIDKGMJSA-N
XLogP0.71
TPSA173.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.59
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 118347186) is N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is C[C@H]1NC(=O)C(C2CCC2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is LUACRGJZQVRJCF-RNIDKGMJSA-N. The full InChI is InChI=1S/C28H32F4N6O6/c1-11-22(40)15(10-14-17(29)18(30)24(32)37-23(14)31)35-25(41)19(36-26(42)20-16(39)8-5-9-33-20)12(2)34-27(43)21(13-6-4-7-13)38(3)28(11)44/h5,8-9,11-13,15,19,21-22,39-40H,4,6-7,10H2,1-3H3,(H,34,43)(H,35,41)(H,36,42)/t11-,12-,15+,19+,21?,22+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 624.59 g/mol, XLogP of 0.71, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 118347186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).