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

C28H32N2O9 — CID 90057130

IUPACN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1OC(=O)C(C2CCO2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C28H32N2O9/c1-15-23(32)19(14-17-8-4-3-5-9-17)29-26(34)22(30-25(33)18-10-6-7-11-20(18)31)16(2)38-28(36)24(39-27(15)35)21-12-13-37-21/h3-11,15-16,19,21-24,31-32H,12-14H2,1-2H3,(H,29,34)(H,30,33)/t15-,16-,19+,21?,22+,23+,24?/m1/s1
InChIKeyBFFPSPRPSMQAKY-RFDXMERGSA-N
MW540.57 g/mol
LogP0.86
Rot. Bonds5

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

N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 90057130) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-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-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID90057130
Molecular FormulaC28H32N2O9
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC NameN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1OC(=O)C(C2CCO2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C28H32N2O9/c1-15-23(32)19(14-17-8-4-3-5-9-17)29-26(34)22(30-25(33)18-10-6-7-11-20(18)31)16(2)38-28(36)24(39-27(15)35)21-12-13-37-21/h3-11,15-16,19,21-24,31-32H,12-14H2,1-2H3,(H,29,34)(H,30,33)/t15-,16-,19+,21?,22+,23+,24?/m1/s1
InChIKeyBFFPSPRPSMQAKY-RFDXMERGSA-N
XLogP0.86
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-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)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-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-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (CID 90057130) is N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-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)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-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-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is C[C@H]1OC(=O)C(C2CCO2)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)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is BFFPSPRPSMQAKY-RFDXMERGSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-15-23(32)19(14-17-8-4-3-5-9-17)29-26(34)22(30-25(33)18-10-6-7-11-20(18)31)16(2)38-28(36)24(39-27(15)35)21-12-13-37-21/h3-11,15-16,19,21-24,31-32H,12-14H2,1-2H3,(H,29,34)(H,30,33)/t15-,16-,19+,21?,22+,23+,24?/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 540.57 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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-2-(oxetan-2-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 90057130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).