N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

C32H32F5N5O6 — CID 118347119

IUPACN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1NC(=O)C(Cc2ccccc2)N(C)C(=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/C32H32F5N5O6/c1-14-28(44)18(13-17-21(33)23(35)25(37)24(36)22(17)34)40-30(46)26(41-31(47)27-20(43)10-7-11-38-27)15(2)39-29(45)19(42(3)32(14)48)12-16-8-5-4-6-9-16/h4-11,14-15,18-19,26,28,43-44H,12-13H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)/t14-,15-,18+,19?,26+,28+/m1/s1
InChIKeyODAIGVCQOYJBJQ-XQGDUIRASA-N
MW677.63 g/mol
LogP1.89
Rot. Bonds6

About N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 118347119) has the molecular formula C32H32F5N5O6 and a molecular weight of 677.63 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID118347119
Molecular FormulaC32H32F5N5O6
Molecular Weight677.63 g/mol
Exact Mass677.23
IUPAC NameN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1NC(=O)C(Cc2ccccc2)N(C)C(=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/C32H32F5N5O6/c1-14-28(44)18(13-17-21(33)23(35)25(37)24(36)22(17)34)40-30(46)26(41-31(47)27-20(43)10-7-11-38-27)15(2)39-29(45)19(42(3)32(14)48)12-16-8-5-4-6-9-16/h4-11,14-15,18-19,26,28,43-44H,12-13H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)/t14-,15-,18+,19?,26+,28+/m1/s1
InChIKeyODAIGVCQOYJBJQ-XQGDUIRASA-N
XLogP1.89
TPSA160.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.63
LogP ≤ 51.89
H-Bond Donors ≤ 55
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'}

Analyze N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-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

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 118347119) is N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is C[C@H]1NC(=O)C(Cc2ccccc2)N(C)C(=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-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is ODAIGVCQOYJBJQ-XQGDUIRASA-N. The full InChI is InChI=1S/C32H32F5N5O6/c1-14-28(44)18(13-17-21(33)23(35)25(37)24(36)22(17)34)40-30(46)26(41-31(47)27-20(43)10-7-11-38-27)15(2)39-29(45)19(42(3)32(14)48)12-16-8-5-4-6-9-16/h4-11,14-15,18-19,26,28,43-44H,12-13H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)/t14-,15-,18+,19?,26+,28+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 677.63 g/mol, XLogP of 1.89, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 118347119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).