trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C10H16N4O4S2 — CID 154446648

IUPACtrans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESO=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN1
InChIInChI=1S/C10H16N4O4S2/c15-7-1-12-9(17)5(3-19)14-10(18)6(4-20)13-8(16)2-11-7/h5-6,19-20H,1-4H2,(H,11,15)(H,12,17)(H,13,16)(H,14,18)/t5-,6-/m0/s1
InChIKeyAEKYPAGTUCYZSA-WDSKDSINSA-N
MW320.40 g/mol
LogP-2.94
Rot. Bonds2

About trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 154446648) has the molecular formula C10H16N4O4S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Nametrans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID154446648
Molecular FormulaC10H16N4O4S2
Molecular Weight320.40 g/mol
Exact Mass320.06
IUPAC Nametrans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESO=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN1
InChIInChI=1S/C10H16N4O4S2/c15-7-1-12-9(17)5(3-19)14-10(18)6(4-20)13-8(16)2-11-7/h5-6,19-20H,1-4H2,(H,11,15)(H,12,17)(H,13,16)(H,14,18)/t5-,6-/m0/s1
InChIKeyAEKYPAGTUCYZSA-WDSKDSINSA-N
XLogP-2.94
TPSA116.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 5-2.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone with MolForge

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Related Compounds

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2-(3,6-dioxopiperazin-2-yl)acetic acid
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2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
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N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide;iron
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N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide
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(3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
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2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 154446648) is trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN1.
What is the InChIKey of trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is AEKYPAGTUCYZSA-WDSKDSINSA-N. The full InChI is InChI=1S/C10H16N4O4S2/c15-7-1-12-9(17)5(3-19)14-10(18)6(4-20)13-8(16)2-11-7/h5-6,19-20H,1-4H2,(H,11,15)(H,12,17)(H,13,16)(H,14,18)/t5-,6-/m0/s1.
What are the key properties of trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 320.40 g/mol, XLogP of -2.94, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 154446648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).