N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide

C32H34N2O8 — CID 90057210

IUPACN-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1OC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C32H34N2O8/c1-19-28(36)24(17-21-11-5-3-6-12-21)33-30(38)27(34-29(37)23-15-9-10-16-25(23)35)20(2)41-32(40)26(42-31(19)39)18-22-13-7-4-8-14-22/h3-16,19-20,24,26-28,35-36H,17-18H2,1-2H3,(H,33,38)(H,34,37)/t19-,20-,24+,26?,27+,28+/m1/s1
InChIKeyHPBFCRQUHSTLNV-FGIJGULYSA-N
MW574.63 g/mol
LogP2.31
Rot. Bonds6

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

N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 90057210) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID90057210
Molecular FormulaC32H34N2O8
Molecular Weight574.63 g/mol
Exact Mass574.23
IUPAC NameN-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1OC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C32H34N2O8/c1-19-28(36)24(17-21-11-5-3-6-12-21)33-30(38)27(34-29(37)23-15-9-10-16-25(23)35)20(2)41-32(40)26(42-31(19)39)18-22-13-7-4-8-14-22/h3-16,19-20,24,26-28,35-36H,17-18H2,1-2H3,(H,33,38)(H,34,37)/t19-,20-,24+,26?,27+,28+/m1/s1
InChIKeyHPBFCRQUHSTLNV-FGIJGULYSA-N
XLogP2.31
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (CID 90057210) is N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is C[C@H]1OC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is HPBFCRQUHSTLNV-FGIJGULYSA-N. The full InChI is InChI=1S/C32H34N2O8/c1-19-28(36)24(17-21-11-5-3-6-12-21)33-30(38)27(34-29(37)23-15-9-10-16-25(23)35)20(2)41-32(40)26(42-31(19)39)18-22-13-7-4-8-14-22/h3-16,19-20,24,26-28,35-36H,17-18H2,1-2H3,(H,33,38)(H,34,37)/t19-,20-,24+,26?,27+,28+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 574.63 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 90057210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).