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

C32H32F4N4O7 — CID 144587316

IUPACN-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESCc1c(F)c(F)c(F)c(F)c1C[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)C(Cc2ccccc2)NC(=O)[C@H](C)[C@@H]1O
InChIInChI=1S/C32H32F4N4O7/c1-14-18(23(34)25(36)24(35)22(14)33)13-19-28(42)15(2)29(43)39-20(12-17-8-5-4-6-9-17)32(46)47-16(3)26(30(44)38-19)40-31(45)27-21(41)10-7-11-37-27/h4-11,15-16,19-20,26,28,41-42H,12-13H2,1-3H3,(H,38,44)(H,39,43)(H,40,45)/t15-,16-,19+,20?,26+,28+/m1/s1
InChIKeyJZBYJYHYOPNVRO-RCGATJFDSA-N
MW660.62 g/mol
LogP2.15
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-tetrafluoro-6-methylphenyl)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-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 144587316) has the molecular formula C32H32F4N4O7 and a molecular weight of 660.62 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-tetrafluoro-6-methylphenyl)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-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID144587316
Molecular FormulaC32H32F4N4O7
Molecular Weight660.62 g/mol
Exact Mass660.22
IUPAC NameN-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESCc1c(F)c(F)c(F)c(F)c1C[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)C(Cc2ccccc2)NC(=O)[C@H](C)[C@@H]1O
InChIInChI=1S/C32H32F4N4O7/c1-14-18(23(34)25(36)24(35)22(14)33)13-19-28(42)15(2)29(43)39-20(12-17-8-5-4-6-9-17)32(46)47-16(3)26(30(44)38-19)40-31(45)27-21(41)10-7-11-37-27/h4-11,15-16,19-20,26,28,41-42H,12-13H2,1-3H3,(H,38,44)(H,39,43)(H,40,45)/t15-,16-,19+,20?,26+,28+/m1/s1
InChIKeyJZBYJYHYOPNVRO-RCGATJFDSA-N
XLogP2.15
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.62
LogP ≤ 52.15
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-tetrafluoro-6-methylphenyl)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-tetrafluoro-6-methylphenyl)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-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (CID 144587316) is N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5-tetrafluoro-6-methylphenyl)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-tetrafluoro-6-methylphenyl)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-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is Cc1c(F)c(F)c(F)c(F)c1C[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)C(Cc2ccccc2)NC(=O)[C@H](C)[C@@H]1O.
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-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is JZBYJYHYOPNVRO-RCGATJFDSA-N. The full InChI is InChI=1S/C32H32F4N4O7/c1-14-18(23(34)25(36)24(35)22(14)33)13-19-28(42)15(2)29(43)39-20(12-17-8-5-4-6-9-17)32(46)47-16(3)26(30(44)38-19)40-31(45)27-21(41)10-7-11-37-27/h4-11,15-16,19-20,26,28,41-42H,12-13H2,1-3H3,(H,38,44)(H,39,43)(H,40,45)/t15-,16-,19+,20?,26+,28+/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-tetrafluoro-6-methylphenyl)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-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 660.62 g/mol, XLogP of 2.15, 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-tetrafluoro-6-methylphenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 144587316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).