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

C27H29F3N4O8 — CID 90057084

IUPACN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1OC(=O)C(C2CCC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cc(F)c(F)nc2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C27H29F3N4O8/c1-11-20(36)16(10-14-9-15(28)23(30)34-22(14)29)32-24(37)18(33-25(38)19-17(35)7-4-8-31-19)12(2)41-27(40)21(42-26(11)39)13-5-3-6-13/h4,7-9,11-13,16,18,20-21,35-36H,3,5-6,10H2,1-2H3,(H,32,37)(H,33,38)/t11-,12-,16+,18+,20+,21?/m1/s1
InChIKeyYYFBFGDJOCDURT-VTBZVYBRSA-N
MW594.54 g/mol
LogP1.08
Rot. Bonds5

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

N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 90057084) has the molecular formula C27H29F3N4O8 and a molecular weight of 594.54 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID90057084
Molecular FormulaC27H29F3N4O8
Molecular Weight594.54 g/mol
Exact Mass594.19
IUPAC NameN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1OC(=O)C(C2CCC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cc(F)c(F)nc2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C27H29F3N4O8/c1-11-20(36)16(10-14-9-15(28)23(30)34-22(14)29)32-24(37)18(33-25(38)19-17(35)7-4-8-31-19)12(2)41-27(40)21(42-26(11)39)13-5-3-6-13/h4,7-9,11-13,16,18,20-21,35-36H,3,5-6,10H2,1-2H3,(H,32,37)(H,33,38)/t11-,12-,16+,18+,20+,21?/m1/s1
InChIKeyYYFBFGDJOCDURT-VTBZVYBRSA-N
XLogP1.08
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.54
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-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-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 90057084) is N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is C[C@H]1OC(=O)C(C2CCC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cc(F)c(F)nc2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is YYFBFGDJOCDURT-VTBZVYBRSA-N. The full InChI is InChI=1S/C27H29F3N4O8/c1-11-20(36)16(10-14-9-15(28)23(30)34-22(14)29)32-24(37)18(33-25(38)19-17(35)7-4-8-31-19)12(2)41-27(40)21(42-26(11)39)13-5-3-6-13/h4,7-9,11-13,16,18,20-21,35-36H,3,5-6,10H2,1-2H3,(H,32,37)(H,33,38)/t11-,12-,16+,18+,20+,21?/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 594.54 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 90057084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).