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

C29H36N4O8 — CID 155559662

IUPACN-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1OC(=O)[C@@H](C2CCCCC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C29H36N4O8/c1-16-24(35)20(14-18-8-6-12-30-15-18)32-26(36)22(33-27(37)23-21(34)11-7-13-31-23)17(2)40-29(39)25(41-28(16)38)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22,24-25,34-35H,3-5,9-10,14H2,1-2H3,(H,32,36)(H,33,37)/t16-,17-,20+,22+,24+,25-/m1/s1
InChIKeyKHCXBPOTFRXEPP-GVNGQEQWSA-N
MW568.63 g/mol
LogP1.44
Rot. Bonds5

About N-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-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-cyclohexyl-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 155559662) has the molecular formula C29H36N4O8 and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-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-cyclohexyl-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 CID155559662
Molecular FormulaC29H36N4O8
Molecular Weight568.63 g/mol
Exact Mass568.25
IUPAC NameN-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1OC(=O)[C@@H](C2CCCCC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C29H36N4O8/c1-16-24(35)20(14-18-8-6-12-30-15-18)32-26(36)22(33-27(37)23-21(34)11-7-13-31-23)17(2)40-29(39)25(41-28(16)38)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22,24-25,34-35H,3-5,9-10,14H2,1-2H3,(H,32,36)(H,33,37)/t16-,17-,20+,22+,24+,25-/m1/s1
InChIKeyKHCXBPOTFRXEPP-GVNGQEQWSA-N
XLogP1.44
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-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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Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-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-cyclohexyl-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 155559662) is N-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 C[C@H]1OC(=O)[C@@H](C2CCCCC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of N-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-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 KHCXBPOTFRXEPP-GVNGQEQWSA-N. The full InChI is InChI=1S/C29H36N4O8/c1-16-24(35)20(14-18-8-6-12-30-15-18)32-26(36)22(33-27(37)23-21(34)11-7-13-31-23)17(2)40-29(39)25(41-28(16)38)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22,24-25,34-35H,3-5,9-10,14H2,1-2H3,(H,32,36)(H,33,37)/t16-,17-,20+,22+,24+,25-/m1/s1.
What are the key properties of N-[(2R,5R,6S,9S,10S,11R)-2-cyclohexyl-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-cyclohexyl-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 568.63 g/mol, XLogP of 1.44, 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-cyclohexyl-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 155559662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).