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

C30H32N4O8 — CID 155550344

IUPACN-[(2R,5R,6S,9S,10S,11R)-2-benzyl-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](Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C30H32N4O8/c1-17-26(36)21(14-20-10-6-12-31-16-20)33-27(37)24(34-28(38)25-22(35)11-7-13-32-25)18(2)41-30(40)23(42-29(17)39)15-19-8-4-3-5-9-19/h3-13,16-18,21,23-24,26,35-36H,14-15H2,1-2H3,(H,33,37)(H,34,38)/t17-,18-,21+,23-,24+,26+/m1/s1
InChIKeySQSZKIJLJSYTLS-DZAZILPWSA-N
MW576.61 g/mol
LogP1.10
Rot. Bonds6

About N-[(2R,5R,6S,9S,10S,11R)-2-benzyl-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-benzyl-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 155550344) has the molecular formula C30H32N4O8 and a molecular weight of 576.61 g/mol. Its IUPAC name is N-[(2R,5R,6S,9S,10S,11R)-2-benzyl-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-benzyl-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 CID155550344
Molecular FormulaC30H32N4O8
Molecular Weight576.61 g/mol
Exact Mass576.22
IUPAC NameN-[(2R,5R,6S,9S,10S,11R)-2-benzyl-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](Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C30H32N4O8/c1-17-26(36)21(14-20-10-6-12-31-16-20)33-27(37)24(34-28(38)25-22(35)11-7-13-32-25)18(2)41-30(40)23(42-29(17)39)15-19-8-4-3-5-9-19/h3-13,16-18,21,23-24,26,35-36H,14-15H2,1-2H3,(H,33,37)(H,34,38)/t17-,18-,21+,23-,24+,26+/m1/s1
InChIKeySQSZKIJLJSYTLS-DZAZILPWSA-N
XLogP1.10
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,5R,6S,9S,10S,11R)-2-benzyl-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-benzyl-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-benzyl-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 155550344) is N-[(2R,5R,6S,9S,10S,11R)-2-benzyl-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-benzyl-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-benzyl-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](Cc2ccccc2)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-benzyl-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 SQSZKIJLJSYTLS-DZAZILPWSA-N. The full InChI is InChI=1S/C30H32N4O8/c1-17-26(36)21(14-20-10-6-12-31-16-20)33-27(37)24(34-28(38)25-22(35)11-7-13-32-25)18(2)41-30(40)23(42-29(17)39)15-19-8-4-3-5-9-19/h3-13,16-18,21,23-24,26,35-36H,14-15H2,1-2H3,(H,33,37)(H,34,38)/t17-,18-,21+,23-,24+,26+/m1/s1.
What are the key properties of N-[(2R,5R,6S,9S,10S,11R)-2-benzyl-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-benzyl-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 576.61 g/mol, XLogP of 1.10, 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-benzyl-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 155550344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).