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

C28H34N2O8 — CID 73426471

IUPACN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C28H34N2O8/c1-15(2)24-28(36)37-17(4)22(30-25(33)19-12-8-9-13-21(19)31)26(34)29-20(14-18-10-6-5-7-11-18)23(32)16(3)27(35)38-24/h5-13,15-17,20,22-24,31-32H,14H2,1-4H3,(H,29,34)(H,30,33)/t16-,17-,20+,22+,23+,24?/m1/s1
InChIKeyWGFLVENRHJMVOY-ISLJYDPRSA-N
MW526.59 g/mol
LogP1.73
Rot. Bonds5

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

N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 73426471) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID73426471
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC NameN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C28H34N2O8/c1-15(2)24-28(36)37-17(4)22(30-25(33)19-12-8-9-13-21(19)31)26(34)29-20(14-18-10-6-5-7-11-18)23(32)16(3)27(35)38-24/h5-13,15-17,20,22-24,31-32H,14H2,1-4H3,(H,29,34)(H,30,33)/t16-,17-,20+,22+,23+,24?/m1/s1
InChIKeyWGFLVENRHJMVOY-ISLJYDPRSA-N
XLogP1.73
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-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)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (CID 73426471) is N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is CC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is WGFLVENRHJMVOY-ISLJYDPRSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-15(2)24-28(36)37-17(4)22(30-25(33)19-12-8-9-13-21(19)31)26(34)29-20(14-18-10-6-5-7-11-18)23(32)16(3)27(35)38-24/h5-13,15-17,20,22-24,31-32H,14H2,1-4H3,(H,29,34)(H,30,33)/t16-,17-,20+,22+,23+,24?/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 526.59 g/mol, XLogP of 1.73, 5 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)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 73426471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).