N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

C29H38N6O6 — CID 118351039

IUPACN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@@H](O)[C@@H](C)C(=O)N(C)C(C2CCC2)C(=O)N1C
InChIInChI=1S/C29H38N6O6/c1-16-25(37)20(14-18-8-6-12-30-15-18)32-26(38)22(33-27(39)23-21(36)11-7-13-31-23)17(2)34(3)29(41)24(19-9-5-10-19)35(4)28(16)40/h6-8,11-13,15-17,19-20,22,24-25,36-37H,5,9-10,14H2,1-4H3,(H,32,38)(H,33,39)/t16-,17-,20+,22+,24?,25+/m1/s1
InChIKeyAPLIIFHRFHRYQA-BIMJUPIYSA-N
MW566.66 g/mol
LogP0.49
Rot. Bonds5

About N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 118351039) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID118351039
Molecular FormulaC29H38N6O6
Molecular Weight566.66 g/mol
Exact Mass566.29
IUPAC NameN-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@@H](O)[C@@H](C)C(=O)N(C)C(C2CCC2)C(=O)N1C
InChIInChI=1S/C29H38N6O6/c1-16-25(37)20(14-18-8-6-12-30-15-18)32-26(38)22(33-27(39)23-21(36)11-7-13-31-23)17(2)34(3)29(41)24(19-9-5-10-19)35(4)28(16)40/h6-8,11-13,15-17,19-20,22,24-25,36-37H,5,9-10,14H2,1-4H3,(H,32,38)(H,33,39)/t16-,17-,20+,22+,24?,25+/m1/s1
InChIKeyAPLIIFHRFHRYQA-BIMJUPIYSA-N
XLogP0.49
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Related Compounds

3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 118351032
N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 118347186
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide
CID 73426886
N-[(3R,4S,5S,8S,9S)-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-5-(pyridin-3-ylmethyl)-1-oxa-6-azacyclododec-8-yl]-3-hydroxypyridine-2-carboxamide
CID 118347170
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 73427062
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 73427064
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 118347217
N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclobutyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-3-hydroxypyridine-2-carboxamide
CID 118347200
N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 90057356
N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 123232809
N-[(3R,6R,7S,8S,11S,12R)-3-[(2R)-butan-2-yl]-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 155522985
N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 158080246

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 118351039) is N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@@H](O)[C@@H](C)C(=O)N(C)C(C2CCC2)C(=O)N1C.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is APLIIFHRFHRYQA-BIMJUPIYSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-16-25(37)20(14-18-8-6-12-30-15-18)32-26(38)22(33-27(39)23-21(36)11-7-13-31-23)17(2)34(3)29(41)24(19-9-5-10-19)35(4)28(16)40/h6-8,11-13,15-17,19-20,22,24-25,36-37H,5,9-10,14H2,1-4H3,(H,32,38)(H,33,39)/t16-,17-,20+,22+,24?,25+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 118351039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).