(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone

C26H32N4O4S2 — CID 167097692

IUPAC(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
SMILESO=C1C[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N1
InChIInChI=1S/C26H32N4O4S2/c31-23-13-19(11-17-7-3-1-4-8-17)27-25(33)21(15-35)30-24(32)14-20(12-18-9-5-2-6-10-18)28-26(34)22(16-36)29-23/h1-10,19-22,35-36H,11-16H2,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t19-,20-,21-,22-/m0/s1
InChIKeyGYRLADAZRWSAET-CMOCDZPBSA-N
MW528.70 g/mol
LogP1.06
Rot. Bonds6

About (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone

(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone (PubChem CID 167097692) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
PubChem CID167097692
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC Name(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
SMILESO=C1C[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N1
InChIInChI=1S/C26H32N4O4S2/c31-23-13-19(11-17-7-3-1-4-8-17)27-25(33)21(15-35)30-24(32)14-20(12-18-9-5-2-6-10-18)28-26(34)22(16-36)29-23/h1-10,19-22,35-36H,11-16H2,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t19-,20-,21-,22-/m0/s1
InChIKeyGYRLADAZRWSAET-CMOCDZPBSA-N
XLogP1.06
TPSA116.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The IUPAC name of (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone (CID 167097692) is (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone.
What is the SMILES notation for (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The canonical SMILES for (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone is O=C1C[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N1.
What is the InChIKey of (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The InChIKey is GYRLADAZRWSAET-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c31-23-13-19(11-17-7-3-1-4-8-17)27-25(33)21(15-35)30-24(32)14-20(12-18-9-5-2-6-10-18)28-26(34)22(16-36)29-23/h1-10,19-22,35-36H,11-16H2,(H,27,33)(H,28,34)(H,29,31)(H,30,32)/t19-,20-,21-,22-/m0/s1.
What are the key properties of (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone has a molecular weight of 528.70 g/mol, XLogP of 1.06, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone is sourced from PubChem (CID 167097692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).