(3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione

C31H43N3O4 — CID 155555744

IUPAC(3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione
SMILESO=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](c2ccccc2)N1
InChIInChI=1S/C31H43N3O4/c35-27-23-29(37)34-30(25-18-12-9-13-19-25)31(38)32-21-15-7-5-3-1-2-4-6-14-20-28(36)33-26(27)22-24-16-10-8-11-17-24/h8-13,16-19,26-27,30,35H,1-7,14-15,20-23H2,(H,32,38)(H,33,36)(H,34,37)/t26-,27-,30-/m0/s1
InChIKeyBQQIKYDMWMUCPZ-VWYPKUQYSA-N
MW521.70 g/mol
LogP4.35
Rot. Bonds3

About (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione

(3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione (PubChem CID 155555744) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione.

Molecular Properties

Compound Name(3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione
PubChem CID155555744
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name(3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione
SMILESO=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](c2ccccc2)N1
InChIInChI=1S/C31H43N3O4/c35-27-23-29(37)34-30(25-18-12-9-13-19-25)31(38)32-21-15-7-5-3-1-2-4-6-14-20-28(36)33-26(27)22-24-16-10-8-11-17-24/h8-13,16-19,26-27,30,35H,1-7,14-15,20-23H2,(H,32,38)(H,33,36)(H,34,37)/t26-,27-,30-/m0/s1
InChIKeyBQQIKYDMWMUCPZ-VWYPKUQYSA-N
XLogP4.35
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The IUPAC name of (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione (CID 155555744) is (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione.
What is the SMILES notation for (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The canonical SMILES for (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione is O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](c2ccccc2)N1.
What is the InChIKey of (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The InChIKey is BQQIKYDMWMUCPZ-VWYPKUQYSA-N. The full InChI is InChI=1S/C31H43N3O4/c35-27-23-29(37)34-30(25-18-12-9-13-19-25)31(38)32-21-15-7-5-3-1-2-4-6-14-20-28(36)33-26(27)22-24-16-10-8-11-17-24/h8-13,16-19,26-27,30,35H,1-7,14-15,20-23H2,(H,32,38)(H,33,36)(H,34,37)/t26-,27-,30-/m0/s1.
What are the key properties of (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione?
(3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione has a molecular weight of 521.70 g/mol, XLogP of 4.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-8-benzyl-7-hydroxy-3-phenyl-1,4,9-triazacyclohenicosane-2,5,10-trione is sourced from PubChem (CID 155555744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).