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

C28H29F5N4O7 — CID 73425750

IUPACN-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1OC(=O)C(C2CCC2)NC(=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
InChIInChI=1S/C28H29F5N4O7/c1-10-24(39)14(9-13-16(29)18(31)20(33)19(32)17(13)30)35-26(41)21(36-27(42)23-15(38)7-4-8-34-23)11(2)44-28(43)22(37-25(10)40)12-5-3-6-12/h4,7-8,10-12,14,21-22,24,38-39H,3,5-6,9H2,1-2H3,(H,35,41)(H,36,42)(H,37,40)/t10-,11-,14+,21+,22?,24+/m1/s1
InChIKeyNPKWORVGGBBQDY-FORXFVQSSA-N
MW628.55 g/mol
LogP1.54
Rot. Bonds5

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

N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 73425750) has the molecular formula C28H29F5N4O7 and a molecular weight of 628.55 g/mol. Its IUPAC name is N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID73425750
Molecular FormulaC28H29F5N4O7
Molecular Weight628.55 g/mol
Exact Mass628.20
IUPAC NameN-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1OC(=O)C(C2CCC2)NC(=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
InChIInChI=1S/C28H29F5N4O7/c1-10-24(39)14(9-13-16(29)18(31)20(33)19(32)17(13)30)35-26(41)21(36-27(42)23-15(38)7-4-8-34-23)11(2)44-28(43)22(37-25(10)40)12-5-3-6-12/h4,7-8,10-12,14,21-22,24,38-39H,3,5-6,9H2,1-2H3,(H,35,41)(H,36,42)(H,37,40)/t10-,11-,14+,21+,22?,24+/m1/s1
InChIKeyNPKWORVGGBBQDY-FORXFVQSSA-N
XLogP1.54
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.55
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (CID 73425750) is N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is C[C@H]1OC(=O)C(C2CCC2)NC(=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 N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is NPKWORVGGBBQDY-FORXFVQSSA-N. The full InChI is InChI=1S/C28H29F5N4O7/c1-10-24(39)14(9-13-16(29)18(31)20(33)19(32)17(13)30)35-26(41)21(36-27(42)23-15(38)7-4-8-34-23)11(2)44-28(43)22(37-25(10)40)12-5-3-6-12/h4,7-8,10-12,14,21-22,24,38-39H,3,5-6,9H2,1-2H3,(H,35,41)(H,36,42)(H,37,40)/t10-,11-,14+,21+,22?,24+/m1/s1.
What are the key properties of N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 628.55 g/mol, XLogP of 1.54, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7S,8S,11S,12R)-3-cyclobutyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 73425750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).