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

C28H36N4O6 — CID 90057212

IUPACN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
SMILESCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C28H36N4O6/c1-15(2)22-27(37)29-17(4)23(32-26(36)19-12-8-9-13-21(19)33)28(38)30-20(14-18-10-6-5-7-11-18)24(34)16(3)25(35)31-22/h5-13,15-17,20,22-24,33-34H,14H2,1-4H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t16-,17-,20+,22?,23+,24+/m1/s1
InChIKeyDISSJXUXPUFWNU-TZFGZXCGSA-N
MW524.62 g/mol
LogP0.87
Rot. Bonds5

About N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-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-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 90057212) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 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-1,4,8-triazacyclododec-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-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID90057212
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC NameN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
SMILESCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C28H36N4O6/c1-15(2)22-27(37)29-17(4)23(32-26(36)19-12-8-9-13-21(19)33)28(38)30-20(14-18-10-6-5-7-11-18)24(34)16(3)25(35)31-22/h5-13,15-17,20,22-24,33-34H,14H2,1-4H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t16-,17-,20+,22?,23+,24+/m1/s1
InChIKeyDISSJXUXPUFWNU-TZFGZXCGSA-N
XLogP0.87
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-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-1,4,8-triazacyclododec-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-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide (CID 90057212) is N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-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-1,4,8-triazacyclododec-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-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide is CC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=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-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is DISSJXUXPUFWNU-TZFGZXCGSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-15(2)22-27(37)29-17(4)23(32-26(36)19-12-8-9-13-21(19)33)28(38)30-20(14-18-10-6-5-7-11-18)24(34)16(3)25(35)31-22/h5-13,15-17,20,22-24,33-34H,14H2,1-4H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/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-1,4,8-triazacyclododec-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-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 524.62 g/mol, XLogP of 0.87, 5 rotatable bonds, 6 hydrogen bond donors, and 6 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-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 90057212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).