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

C27H36N6O6 — CID 118351032

IUPAC3-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
SMILESCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C27H36N6O6/c1-14(2)20-27(39)33(5)16(4)21(32-26(38)22-19(34)9-7-11-29-22)25(37)30-18(12-17-8-6-10-28-13-17)23(35)15(3)24(36)31-20/h6-11,13-16,18,20-21,23,34-35H,12H2,1-5H3,(H,30,37)(H,31,36)(H,32,38)/t15-,16-,18+,20?,21+,23+/m1/s1
InChIKeyTXRSUKBECFHEPZ-AWNQTALCSA-N
MW540.62 g/mol
LogP0.01
Rot. Bonds5

About 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

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 (PubChem CID 118351032) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID118351032
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name3-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
SMILESCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C27H36N6O6/c1-14(2)20-27(39)33(5)16(4)21(32-26(38)22-19(34)9-7-11-29-22)25(37)30-18(12-17-8-6-10-28-13-17)23(35)15(3)24(36)31-20/h6-11,13-16,18,20-21,23,34-35H,12H2,1-5H3,(H,30,37)(H,31,36)(H,32,38)/t15-,16-,18+,20?,21+,23+/m1/s1
InChIKeyTXRSUKBECFHEPZ-AWNQTALCSA-N
XLogP0.01
TPSA173.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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
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
N-[(6R,7R,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6-methoxy-12-methyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 144587375
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
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-[(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
N-[5,7-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,10-dioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 123487917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is TXRSUKBECFHEPZ-AWNQTALCSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-14(2)20-27(39)33(5)16(4)21(32-26(38)22-19(34)9-7-11-29-22)25(37)30-18(12-17-8-6-10-28-13-17)23(35)15(3)24(36)31-20/h6-11,13-16,18,20-21,23,34-35H,12H2,1-5H3,(H,30,37)(H,31,36)(H,32,38)/t15-,16-,18+,20?,21+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 540.62 g/mol, XLogP of 0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118351032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).