N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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

C27H34N4O8 — CID 155551867

IUPACN-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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
SMILESCC[C@H](C)[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/C27H34N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13-16,18,20,22-23,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/t14-,15+,16+,18-,20-,22-,23+/m0/s1
InChIKeyKUTJOGSHYZYQJX-YISNUOQMSA-N
MW542.59 g/mol
LogP0.91
Rot. Bonds6

About N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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 (PubChem CID 155551867) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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.

Molecular Properties

Compound NameN-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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
PubChem CID155551867
Molecular FormulaC27H34N4O8
Molecular Weight542.59 g/mol
Exact Mass542.24
IUPAC NameN-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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
SMILESCC[C@H](C)[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/C27H34N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13-16,18,20,22-23,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/t14-,15+,16+,18-,20-,22-,23+/m0/s1
InChIKeyKUTJOGSHYZYQJX-YISNUOQMSA-N
XLogP0.91
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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?
The IUPAC name of N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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 (CID 155551867) is N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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.
What is the SMILES notation for N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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?
The canonical SMILES for N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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 is CC[C@H](C)[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-[(2S)-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?
The InChIKey is KUTJOGSHYZYQJX-YISNUOQMSA-N. The full InChI is InChI=1S/C27H34N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13-16,18,20,22-23,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/t14-,15+,16+,18-,20-,22-,23+/m0/s1.
What are the key properties of N-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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-[(2R,5R,6S,9S,10S,11R)-2-[(2S)-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 has a molecular weight of 542.59 g/mol, XLogP of 0.91, 6 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-[(2S)-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 is sourced from PubChem (CID 155551867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).