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

C26H31N5O8 — CID 73426886

IUPAC3-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
SMILESC[C@H]1NC(=O)C(C2COC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C26H31N5O8/c1-13-21(33)17(9-15-5-3-7-27-10-15)30-23(34)19(31-24(35)20-18(32)6-4-8-28-20)14(2)29-25(36)22(39-26(13)37)16-11-38-12-16/h3-8,10,13-14,16-17,19,21-22,32-33H,9,11-12H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t13-,14-,17+,19+,21+,22?/m1/s1
InChIKeyUYNIGCVQDWOOMY-MJJBLTHHSA-N
MW541.56 g/mol
LogP-0.92
Rot. Bonds5

About 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

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 (PubChem CID 73426886) has the molecular formula C26H31N5O8 and a molecular weight of 541.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID73426886
Molecular FormulaC26H31N5O8
Molecular Weight541.56 g/mol
Exact Mass541.22
IUPAC Name3-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
SMILESC[C@H]1NC(=O)C(C2COC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C26H31N5O8/c1-13-21(33)17(9-15-5-3-7-27-10-15)30-23(34)19(31-24(35)20-18(32)6-4-8-28-20)14(2)29-25(36)22(39-26(13)37)16-11-38-12-16/h3-8,10,13-14,16-17,19,21-22,32-33H,9,11-12H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t13-,14-,17+,19+,21+,22?/m1/s1
InChIKeyUYNIGCVQDWOOMY-MJJBLTHHSA-N
XLogP-0.92
TPSA189.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 123705390
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-3-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-3-hydroxypyridine-2-carboxamide
CID 118347204
N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide
CID 123423651
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
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
3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide
CID 123866382
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1NC(=O)C(C2COC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of 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?
The InChIKey is UYNIGCVQDWOOMY-MJJBLTHHSA-N. The full InChI is InChI=1S/C26H31N5O8/c1-13-21(33)17(9-15-5-3-7-27-10-15)30-23(34)19(31-24(35)20-18(32)6-4-8-28-20)14(2)29-25(36)22(39-26(13)37)16-11-38-12-16/h3-8,10,13-14,16-17,19,21-22,32-33H,9,11-12H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t13-,14-,17+,19+,21+,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.56 g/mol, XLogP of -0.92, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73426886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).