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

C32H45N3O4 — CID 155536787

IUPAC(3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione
SMILESO=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C32H45N3O4/c36-29-24-31(38)35-28(23-26-18-12-9-13-19-26)32(39)33-21-15-7-5-3-1-2-4-6-14-20-30(37)34-27(29)22-25-16-10-8-11-17-25/h8-13,16-19,27-29,36H,1-7,14-15,20-24H2,(H,33,39)(H,34,37)(H,35,38)/t27-,28-,29-/m0/s1
InChIKeyJYKLPRVNXSFXRG-AWCRTANDSA-N
MW535.73 g/mol
LogP4.22
Rot. Bonds4

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

(3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione (PubChem CID 155536787) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione.

Molecular Properties

Compound Name(3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione
PubChem CID155536787
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Name(3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione
SMILESO=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C32H45N3O4/c36-29-24-31(38)35-28(23-26-18-12-9-13-19-26)32(39)33-21-15-7-5-3-1-2-4-6-14-20-30(37)34-27(29)22-25-16-10-8-11-17-25/h8-13,16-19,27-29,36H,1-7,14-15,20-24H2,(H,33,39)(H,34,37)(H,35,38)/t27-,28-,29-/m0/s1
InChIKeyJYKLPRVNXSFXRG-AWCRTANDSA-N
XLogP4.22
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione?
The IUPAC name of (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione (CID 155536787) is (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione.
What is the SMILES notation for (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione?
The canonical SMILES for (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione is O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione?
The InChIKey is JYKLPRVNXSFXRG-AWCRTANDSA-N. The full InChI is InChI=1S/C32H45N3O4/c36-29-24-31(38)35-28(23-26-18-12-9-13-19-26)32(39)33-21-15-7-5-3-1-2-4-6-14-20-30(37)34-27(29)22-25-16-10-8-11-17-25/h8-13,16-19,27-29,36H,1-7,14-15,20-24H2,(H,33,39)(H,34,37)(H,35,38)/t27-,28-,29-/m0/s1.
What are the key properties of (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione?
(3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione has a molecular weight of 535.73 g/mol, XLogP of 4.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-3,8-dibenzyl-7-hydroxy-1,4,9-triazacyclohenicosane-2,5,10-trione is sourced from PubChem (CID 155536787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).