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

C31H29F5N4O7 — CID 90057177

IUPACN-[(6R,7S,8S,11S,12R)-3-benzyl-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(Cc2ccccc2)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/C31H29F5N4O7/c1-13-27(42)17(12-16-20(32)22(34)24(36)23(35)21(16)33)38-29(44)25(40-30(45)26-19(41)9-6-10-37-26)14(2)47-31(46)18(39-28(13)43)11-15-7-4-3-5-8-15/h3-10,13-14,17-18,25,27,41-42H,11-12H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)/t13-,14-,17+,18?,25+,27+/m1/s1
InChIKeyNPGSBZLWWRBEKF-WTZOAEQLSA-N
MW664.58 g/mol
LogP1.98
Rot. Bonds6

About N-[(6R,7S,8S,11S,12R)-3-benzyl-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-benzyl-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 90057177) has the molecular formula C31H29F5N4O7 and a molecular weight of 664.58 g/mol. Its IUPAC name is N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6R,7S,8S,11S,12R)-3-benzyl-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 CID90057177
Molecular FormulaC31H29F5N4O7
Molecular Weight664.58 g/mol
Exact Mass664.20
IUPAC NameN-[(6R,7S,8S,11S,12R)-3-benzyl-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(Cc2ccccc2)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/C31H29F5N4O7/c1-13-27(42)17(12-16-20(32)22(34)24(36)23(35)21(16)33)38-29(44)25(40-30(45)26-19(41)9-6-10-37-26)14(2)47-31(46)18(39-28(13)43)11-15-7-4-3-5-8-15/h3-10,13-14,17-18,25,27,41-42H,11-12H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)/t13-,14-,17+,18?,25+,27+/m1/s1
InChIKeyNPGSBZLWWRBEKF-WTZOAEQLSA-N
XLogP1.98
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.58
LogP ≤ 51.98
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-benzyl-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-benzyl-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-benzyl-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 90057177) is N-[(6R,7S,8S,11S,12R)-3-benzyl-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-benzyl-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-benzyl-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(Cc2ccccc2)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-benzyl-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 NPGSBZLWWRBEKF-WTZOAEQLSA-N. The full InChI is InChI=1S/C31H29F5N4O7/c1-13-27(42)17(12-16-20(32)22(34)24(36)23(35)21(16)33)38-29(44)25(40-30(45)26-19(41)9-6-10-37-26)14(2)47-31(46)18(39-28(13)43)11-15-7-4-3-5-8-15/h3-10,13-14,17-18,25,27,41-42H,11-12H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)/t13-,14-,17+,18?,25+,27+/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-[(2,3,4,5,6-pentafluorophenyl)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-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 664.58 g/mol, XLogP of 1.98, 6 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-benzyl-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 90057177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).