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

C25H30N4O8 — CID 155523546

IUPACN-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C25H30N4O8/c1-4-18-25(35)36-14(3)19(29-23(33)20-17(30)8-6-10-27-20)22(32)28-16(11-15-7-5-9-26-12-15)21(31)13(2)24(34)37-18/h5-10,12-14,16,18-19,21,30-31H,4,11H2,1-3H3,(H,28,32)(H,29,33)/t13-,14-,16+,18-,19+,21+/m1/s1
InChIKeyUUKKZRUVEWLAGP-ORWHGFQFSA-N
MW514.54 g/mol
LogP0.27
Rot. Bonds5

About N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-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-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 155523546) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID155523546
Molecular FormulaC25H30N4O8
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC NameN-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C25H30N4O8/c1-4-18-25(35)36-14(3)19(29-23(33)20-17(30)8-6-10-27-20)22(32)28-16(11-15-7-5-9-26-12-15)21(31)13(2)24(34)37-18/h5-10,12-14,16,18-19,21,30-31H,4,11H2,1-3H3,(H,28,32)(H,29,33)/t13-,14-,16+,18-,19+,21+/m1/s1
InChIKeyUUKKZRUVEWLAGP-ORWHGFQFSA-N
XLogP0.27
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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CID 5388936
3-Hydroxy-N-((2Z,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(1-methylpropylidene)-3,7,12-trioxo-9-(3-pyridinylmethyl)-1,4-dioxa-8-azacyclododec-6-yl)-2-pyridinecarboxamide
CID 3037036
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 468590
Mikamycin B
CID 11136668
N-(3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl)-3-hydroxypyridine-2-carboxamide
CID 122731
Etamycin
CID 91865074
3-Hydroxy-N-(24-Hydroxy-7,11,13,17,20-Pentamethyl-16-(3-Methylbutan-2-Yl)-3-(2-Methylpropyl)-2,5,9,12,15,18,21-Heptaoxo-10-Phenyl-8-Oxa-1,4,11,14,17,20-Hexazabicyclo(20.3.0)Pentacosan-6-Yl)Pyridine-2-Carboxamide
CID 417256
Linopristin
CID 9919429
Fijimycin A
CID 57400803
3-Hydroxy-N-[(2r,5r,6s,9s,10s,11r)-10-Hydroxy-5,11-Dimethyl-3,7,12-Trioxo-2-(Propan-2-Yl)-9-(Pyridin-3-Ylmethyl)-1,4-Dioxa-8-Azacyclododecan-6-Yl]pyridine-2-Carboxamide
CID 71624761
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 11145840
Fijimycin B
CID 57402559

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 155523546) is N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O.
What is the InChIKey of N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is UUKKZRUVEWLAGP-ORWHGFQFSA-N. The full InChI is InChI=1S/C25H30N4O8/c1-4-18-25(35)36-14(3)19(29-23(33)20-17(30)8-6-10-27-20)22(32)28-16(11-15-7-5-9-26-12-15)21(31)13(2)24(34)37-18/h5-10,12-14,16,18-19,21,30-31H,4,11H2,1-3H3,(H,28,32)(H,29,33)/t13-,14-,16+,18-,19+,21+/m1/s1.
What are the key properties of N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-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-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 155523546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).