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

C28H31F5N4O7 — CID 90057179

IUPAC3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
SMILESCC(C)CC1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C28H31F5N4O7/c1-10(2)8-15-28(43)44-12(4)22(37-27(42)23-16(38)6-5-7-34-23)26(41)35-14(24(39)11(3)25(40)36-15)9-13-17(29)19(31)21(33)20(32)18(13)30/h5-7,10-12,14-15,22,24,38-39H,8-9H2,1-4H3,(H,35,41)(H,36,40)(H,37,42)/t11-,12-,14+,15?,22+,24+/m1/s1
InChIKeyNIRNRXOSMUNNGA-UFGZHTLBSA-N
MW630.57 g/mol
LogP1.78
Rot. Bonds6

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

3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide (PubChem CID 90057179) has the molecular formula C28H31F5N4O7 and a molecular weight of 630.57 g/mol. Its IUPAC name is 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
PubChem CID90057179
Molecular FormulaC28H31F5N4O7
Molecular Weight630.57 g/mol
Exact Mass630.21
IUPAC Name3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
SMILESCC(C)CC1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C28H31F5N4O7/c1-10(2)8-15-28(43)44-12(4)22(37-27(42)23-16(38)6-5-7-34-23)26(41)35-14(24(39)11(3)25(40)36-15)9-13-17(29)19(31)21(33)20(32)18(13)30/h5-7,10-12,14-15,22,24,38-39H,8-9H2,1-4H3,(H,35,41)(H,36,40)(H,37,42)/t11-,12-,14+,15?,22+,24+/m1/s1
InChIKeyNIRNRXOSMUNNGA-UFGZHTLBSA-N
XLogP1.78
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.57
LogP ≤ 51.78
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 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide (CID 90057179) is 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide is CC(C)CC1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O.
What is the InChIKey of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The InChIKey is NIRNRXOSMUNNGA-UFGZHTLBSA-N. The full InChI is InChI=1S/C28H31F5N4O7/c1-10(2)8-15-28(43)44-12(4)22(37-27(42)23-16(38)6-5-7-34-23)26(41)35-14(24(39)11(3)25(40)36-15)9-13-17(29)19(31)21(33)20(32)18(13)30/h5-7,10-12,14-15,22,24,38-39H,8-9H2,1-4H3,(H,35,41)(H,36,40)(H,37,42)/t11-,12-,14+,15?,22+,24+/m1/s1.
What are the key properties of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide has a molecular weight of 630.57 g/mol, XLogP of 1.78, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide is sourced from PubChem (CID 90057179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).