trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone

C18H24N8O4 — CID 170676916

IUPACtrans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
SMILESO=C1CCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)[C@H](Cc2cnc[nH]2)N1
InChIInChI=1S/C18H24N8O4/c27-15-1-3-21-17(29)14(6-12-8-20-10-24-12)26-16(28)2-4-22-18(30)13(25-15)5-11-7-19-9-23-11/h7-10,13-14H,1-6H2,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,27)(H,26,28)/t13-,14-/m0/s1
InChIKeyYTQUMMCJSUISRY-KBPBESRZSA-N
MW416.44 g/mol
LogP-2.09
Rot. Bonds4

About trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone

trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone (PubChem CID 170676916) has the molecular formula C18H24N8O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone.

Molecular Properties

Compound Nametrans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
PubChem CID170676916
Molecular FormulaC18H24N8O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nametrans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
SMILESO=C1CCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)[C@H](Cc2cnc[nH]2)N1
InChIInChI=1S/C18H24N8O4/c27-15-1-3-21-17(29)14(6-12-8-20-10-24-12)26-16(28)2-4-22-18(30)13(25-15)5-11-7-19-9-23-11/h7-10,13-14H,1-6H2,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,27)(H,26,28)/t13-,14-/m0/s1
InChIKeyYTQUMMCJSUISRY-KBPBESRZSA-N
XLogP-2.09
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-2.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The IUPAC name of trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone (CID 170676916) is trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone.
What is the SMILES notation for trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The canonical SMILES for trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone is O=C1CCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)[C@H](Cc2cnc[nH]2)N1.
What is the InChIKey of trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
The InChIKey is YTQUMMCJSUISRY-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N8O4/c27-15-1-3-21-17(29)14(6-12-8-20-10-24-12)26-16(28)2-4-22-18(30)13(25-15)5-11-7-19-9-23-11/h7-10,13-14H,1-6H2,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,27)(H,26,28)/t13-,14-/m0/s1.
What are the key properties of trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone?
trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone has a molecular weight of 416.44 g/mol, XLogP of -2.09, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone is sourced from PubChem (CID 170676916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).