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

C31H34N4O8 — CID 155521078

IUPAC3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
SMILESC[C@H]1OC(=O)[C@@H]([C@@H](C)c2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C31H34N4O8/c1-17(21-10-5-4-6-11-21)27-31(41)42-19(3)24(35-29(39)25-23(36)12-8-14-33-25)28(38)34-22(15-20-9-7-13-32-16-20)26(37)18(2)30(40)43-27/h4-14,16-19,22,24,26-27,36-37H,15H2,1-3H3,(H,34,38)(H,35,39)/t17-,18+,19+,22-,24-,26-,27+/m0/s1
InChIKeyUSPOWQGXOUKCFV-NCJUVBELSA-N
MW590.63 g/mol
LogP1.67
Rot. Bonds6

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

3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide (PubChem CID 155521078) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
PubChem CID155521078
Molecular FormulaC31H34N4O8
Molecular Weight590.63 g/mol
Exact Mass590.24
IUPAC Name3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
SMILESC[C@H]1OC(=O)[C@@H]([C@@H](C)c2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C31H34N4O8/c1-17(21-10-5-4-6-11-21)27-31(41)42-19(3)24(35-29(39)25-23(36)12-8-14-33-25)28(38)34-22(15-20-9-7-13-32-16-20)26(37)18(2)30(40)43-27/h4-14,16-19,22,24,26-27,36-37H,15H2,1-3H3,(H,34,38)(H,35,39)/t17-,18+,19+,22-,24-,26-,27+/m0/s1
InChIKeyUSPOWQGXOUKCFV-NCJUVBELSA-N
XLogP1.67
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide (CID 155521078) is 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide is C[C@H]1OC(=O)[C@@H]([C@@H](C)c2ccccc2)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-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide?
The InChIKey is USPOWQGXOUKCFV-NCJUVBELSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-17(21-10-5-4-6-11-21)27-31(41)42-19(3)24(35-29(39)25-23(36)12-8-14-33-25)28(38)34-22(15-20-9-7-13-32-16-20)26(37)18(2)30(40)43-27/h4-14,16-19,22,24,26-27,36-37H,15H2,1-3H3,(H,34,38)(H,35,39)/t17-,18+,19+,22-,24-,26-,27+/m0/s1.
What are the key properties of 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide?
3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide has a molecular weight of 590.63 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-[(1S)-1-phenylethyl]-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155521078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).