N-[(6R,7S,8S,11S,12R)-3-benzyl-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

C30H29F4N5O7 — CID 73425745

IUPACN-[(6R,7S,8S,11S,12R)-3-benzyl-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
SMILESC[C@H]1OC(=O)C(Cc2ccccc2)NC(=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/C30H29F4N5O7/c1-13-24(41)17(12-16-20(31)21(32)26(34)39-25(16)33)36-28(43)22(38-29(44)23-19(40)9-6-10-35-23)14(2)46-30(45)18(37-27(13)42)11-15-7-4-3-5-8-15/h3-10,13-14,17-18,22,24,40-41H,11-12H2,1-2H3,(H,36,43)(H,37,42)(H,38,44)/t13-,14-,17+,18?,22+,24+/m1/s1
InChIKeyVVQNKSJLWMDICY-GUKBLKCQSA-N
MW647.58 g/mol
LogP1.23
Rot. Bonds6

About N-[(6R,7S,8S,11S,12R)-3-benzyl-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-benzyl-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 73425745) has the molecular formula C30H29F4N5O7 and a molecular weight of 647.58 g/mol. Its IUPAC name is N-[(6R,7S,8S,11S,12R)-3-benzyl-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-benzyl-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 CID73425745
Molecular FormulaC30H29F4N5O7
Molecular Weight647.58 g/mol
Exact Mass647.20
IUPAC NameN-[(6R,7S,8S,11S,12R)-3-benzyl-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
SMILESC[C@H]1OC(=O)C(Cc2ccccc2)NC(=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/C30H29F4N5O7/c1-13-24(41)17(12-16-20(31)21(32)26(34)39-25(16)33)36-28(43)22(38-29(44)23-19(40)9-6-10-35-23)14(2)46-30(45)18(37-27(13)42)11-15-7-4-3-5-8-15/h3-10,13-14,17-18,22,24,40-41H,11-12H2,1-2H3,(H,36,43)(H,37,42)(H,38,44)/t13-,14-,17+,18?,22+,24+/m1/s1
InChIKeyVVQNKSJLWMDICY-GUKBLKCQSA-N
XLogP1.23
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.58
LogP ≤ 51.23
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-benzyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Virginiamycin S1
CID 5388936
3-Hydroxy-N-((2Z,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(1-methylpropylidene)-3,7,12-trioxo-9-(3-pyridinylmethyl)-1,4-dioxa-8-azacyclododec-6-yl)-2-pyridinecarboxamide
CID 3037036
Mikamycin B
CID 11136668
N-(3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl)-3-hydroxypyridine-2-carboxamide
CID 122731
Etamycin
CID 91865074
3-Hydroxy-N-(24-Hydroxy-7,11,13,17,20-Pentamethyl-16-(3-Methylbutan-2-Yl)-3-(2-Methylpropyl)-2,5,9,12,15,18,21-Heptaoxo-10-Phenyl-8-Oxa-1,4,11,14,17,20-Hexazabicyclo(20.3.0)Pentacosan-6-Yl)Pyridine-2-Carboxamide
CID 417256
Linopristin
CID 9919429
Fijimycin A
CID 57400803
3-Hydroxy-N-[(2r,5r,6s,9s,10s,11r)-10-Hydroxy-5,11-Dimethyl-3,7,12-Trioxo-2-(Propan-2-Yl)-9-(Pyridin-3-Ylmethyl)-1,4-Dioxa-8-Azacyclododecan-6-Yl]pyridine-2-Carboxamide
CID 71624761
CID 126713868
CID 126713868
CID 126713913
CID 126713913
CID 126713988
CID 126713988

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S,8S,11S,12R)-3-benzyl-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-benzyl-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 73425745) is N-[(6R,7S,8S,11S,12R)-3-benzyl-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-benzyl-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-benzyl-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 C[C@H]1OC(=O)C(Cc2ccccc2)NC(=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-[(6R,7S,8S,11S,12R)-3-benzyl-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 VVQNKSJLWMDICY-GUKBLKCQSA-N. The full InChI is InChI=1S/C30H29F4N5O7/c1-13-24(41)17(12-16-20(31)21(32)26(34)39-25(16)33)36-28(43)22(38-29(44)23-19(40)9-6-10-35-23)14(2)46-30(45)18(37-27(13)42)11-15-7-4-3-5-8-15/h3-10,13-14,17-18,22,24,40-41H,11-12H2,1-2H3,(H,36,43)(H,37,42)(H,38,44)/t13-,14-,17+,18?,22+,24+/m1/s1.
What are the key properties of N-[(6R,7S,8S,11S,12R)-3-benzyl-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-benzyl-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 647.58 g/mol, XLogP of 1.23, 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-benzyl-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 73425745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).