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

C29H34F5N5O6 — CID 90057244

IUPAC3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
SMILESCC(C)CC1NC(=O)[C@H](C)[C@H](O)C(CCc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C29H34F5N5O6/c1-11(2)10-16-27(43)36-13(4)23(39-29(45)24-17(40)6-5-9-35-24)28(44)37-15(25(41)12(3)26(42)38-16)8-7-14-18(30)20(32)22(34)21(33)19(14)31/h5-6,9,11-13,15-16,23,25,40-41H,7-8,10H2,1-4H3,(H,36,43)(H,37,44)(H,38,42)(H,39,45)/t12-,13-,15?,16?,23+,25+/m1/s1
InChIKeyJVGFEJFSYARTFV-VZJAGMHCSA-N
MW643.61 g/mol
LogP1.74
Rot. Bonds7

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

3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide (PubChem CID 90057244) has the molecular formula C29H34F5N5O6 and a molecular weight of 643.61 g/mol. Its IUPAC name is 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
PubChem CID90057244
Molecular FormulaC29H34F5N5O6
Molecular Weight643.61 g/mol
Exact Mass643.24
IUPAC Name3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
SMILESCC(C)CC1NC(=O)[C@H](C)[C@H](O)C(CCc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C29H34F5N5O6/c1-11(2)10-16-27(43)36-13(4)23(39-29(45)24-17(40)6-5-9-35-24)28(44)37-15(25(41)12(3)26(42)38-16)8-7-14-18(30)20(32)22(34)21(33)19(14)31/h5-6,9,11-13,15-16,23,25,40-41H,7-8,10H2,1-4H3,(H,36,43)(H,37,44)(H,38,42)(H,39,45)/t12-,13-,15?,16?,23+,25+/m1/s1
InChIKeyJVGFEJFSYARTFV-VZJAGMHCSA-N
XLogP1.74
TPSA169.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide (CID 90057244) is 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide is CC(C)CC1NC(=O)[C@H](C)[C@H](O)C(CCc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)NC1=O.
What is the InChIKey of 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?
The InChIKey is JVGFEJFSYARTFV-VZJAGMHCSA-N. The full InChI is InChI=1S/C29H34F5N5O6/c1-11(2)10-16-27(43)36-13(4)23(39-29(45)24-17(40)6-5-9-35-24)28(44)37-15(25(41)12(3)26(42)38-16)8-7-14-18(30)20(32)22(34)21(33)19(14)31/h5-6,9,11-13,15-16,23,25,40-41H,7-8,10H2,1-4H3,(H,36,43)(H,37,44)(H,38,42)(H,39,45)/t12-,13-,15?,16?,23+,25+/m1/s1.
What are the key properties of 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?
3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide has a molecular weight of 643.61 g/mol, XLogP of 1.74, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(5R,6S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 90057244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).