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

C27H31F4N5O7 — CID 73425643

IUPACN-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESCCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C27H31F4N5O7/c1-5-10(2)18-27(42)43-12(4)19(35-26(41)20-15(37)7-6-8-32-20)25(40)33-14(21(38)11(3)24(39)34-18)9-13-16(28)17(29)23(31)36-22(13)30/h6-8,10-12,14,18-19,21,37-38H,5,9H2,1-4H3,(H,33,40)(H,34,39)(H,35,41)/t10?,11-,12-,14+,18?,19+,21+/m1/s1
InChIKeyHEOIZXGGRQCSMK-DHYZNIKXSA-N
MW613.57 g/mol
LogP1.04
Rot. Bonds6

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

N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 73425643) has the molecular formula C27H31F4N5O7 and a molecular weight of 613.57 g/mol. Its IUPAC name is N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID73425643
Molecular FormulaC27H31F4N5O7
Molecular Weight613.57 g/mol
Exact Mass613.22
IUPAC NameN-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESCCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C27H31F4N5O7/c1-5-10(2)18-27(42)43-12(4)19(35-26(41)20-15(37)7-6-8-32-20)25(40)33-14(21(38)11(3)24(39)34-18)9-13-16(28)17(29)23(31)36-22(13)30/h6-8,10-12,14,18-19,21,37-38H,5,9H2,1-4H3,(H,33,40)(H,34,39)(H,35,41)/t10?,11-,12-,14+,18?,19+,21+/m1/s1
InChIKeyHEOIZXGGRQCSMK-DHYZNIKXSA-N
XLogP1.04
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.57
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)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-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (CID 73425643) is N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)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-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is CCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O.
What is the InChIKey of N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is HEOIZXGGRQCSMK-DHYZNIKXSA-N. The full InChI is InChI=1S/C27H31F4N5O7/c1-5-10(2)18-27(42)43-12(4)19(35-26(41)20-15(37)7-6-8-32-20)25(40)33-14(21(38)11(3)24(39)34-18)9-13-16(28)17(29)23(31)36-22(13)30/h6-8,10-12,14,18-19,21,37-38H,5,9H2,1-4H3,(H,33,40)(H,34,39)(H,35,41)/t10?,11-,12-,14+,18?,19+,21+/m1/s1.
What are the key properties of N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 613.57 g/mol, XLogP of 1.04, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 73425643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).