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

C20H36N4O4S2 — CID 174179474

IUPAC(3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
SMILESCC(C)C[C@H]1CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)CC(=O)N[C@@H](CS)C(=O)N1
InChIInChI=1S/C20H36N4O4S2/c1-11(2)5-13-7-17(25)23-16(10-30)20(28)22-14(6-12(3)4)8-18(26)24-15(9-29)19(27)21-13/h11-16,29-30H,5-10H2,1-4H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t13-,14-,15-,16-/m0/s1
InChIKeyCKOYSOWVRJSQMJ-VGWMRTNUSA-N
MW460.67 g/mol
LogP0.67
Rot. Bonds6

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

(3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone (PubChem CID 174179474) has the molecular formula C20H36N4O4S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is (3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
PubChem CID174179474
Molecular FormulaC20H36N4O4S2
Molecular Weight460.67 g/mol
Exact Mass460.22
IUPAC Name(3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
SMILESCC(C)C[C@H]1CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)CC(=O)N[C@@H](CS)C(=O)N1
InChIInChI=1S/C20H36N4O4S2/c1-11(2)5-13-7-17(25)23-16(10-30)20(28)22-14(6-12(3)4)8-18(26)24-15(9-29)19(27)21-13/h11-16,29-30H,5-10H2,1-4H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t13-,14-,15-,16-/m0/s1
InChIKeyCKOYSOWVRJSQMJ-VGWMRTNUSA-N
XLogP0.67
TPSA116.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The IUPAC name of (3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone (CID 174179474) is (3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-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-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The canonical SMILES for (3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone is CC(C)C[C@H]1CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)CC(=O)N[C@@H](CS)C(=O)N1.
What is the InChIKey of (3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The InChIKey is CKOYSOWVRJSQMJ-VGWMRTNUSA-N. The full InChI is InChI=1S/C20H36N4O4S2/c1-11(2)5-13-7-17(25)23-16(10-30)20(28)22-14(6-12(3)4)8-18(26)24-15(9-29)19(27)21-13/h11-16,29-30H,5-10H2,1-4H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
(3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone has a molecular weight of 460.67 g/mol, XLogP of 0.67, 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-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone is sourced from PubChem (CID 174179474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).