(1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione

C18H30N2O5S2 — CID 177498629

IUPAC(1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione
SMILESCCCC1CCCCCC(O)CC(=O)N[C@H]2CSSC[C@H](NC2=O)C(=O)O1
InChIInChI=1S/C18H30N2O5S2/c1-2-6-13-8-5-3-4-7-12(21)9-16(22)19-14-10-26-27-11-15(18(24)25-13)20-17(14)23/h12-15,21H,2-11H2,1H3,(H,19,22)(H,20,23)/t12?,13?,14-,15-/m0/s1
InChIKeyMVEXFNFRQDFJIE-WUCCLRPBSA-N
MW418.58 g/mol
LogP1.78
Rot. Bonds2

About (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione

(1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione (PubChem CID 177498629) has the molecular formula C18H30N2O5S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione.

Molecular Properties

Compound Name(1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione
PubChem CID177498629
Molecular FormulaC18H30N2O5S2
Molecular Weight418.58 g/mol
Exact Mass418.16
IUPAC Name(1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione
SMILESCCCC1CCCCCC(O)CC(=O)N[C@H]2CSSC[C@H](NC2=O)C(=O)O1
InChIInChI=1S/C18H30N2O5S2/c1-2-6-13-8-5-3-4-7-12(21)9-16(22)19-14-10-26-27-11-15(18(24)25-13)20-17(14)23/h12-15,21H,2-11H2,1H3,(H,19,22)(H,20,23)/t12?,13?,14-,15-/m0/s1
InChIKeyMVEXFNFRQDFJIE-WUCCLRPBSA-N
XLogP1.78
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 165161767
(17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone
CID 59887733
trans-(4S,14S)-4-hydroxy-14-methyl-oxacyclotetradecan-2-one
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CID 83636459
(1S,5S,6R,9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 71717929
trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
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Frequently Asked Questions

What is the IUPAC name of (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione?
The IUPAC name of (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione (CID 177498629) is (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione.
What is the SMILES notation for (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione?
The canonical SMILES for (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione is CCCC1CCCCCC(O)CC(=O)N[C@H]2CSSC[C@H](NC2=O)C(=O)O1.
What is the InChIKey of (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione?
The InChIKey is MVEXFNFRQDFJIE-WUCCLRPBSA-N. The full InChI is InChI=1S/C18H30N2O5S2/c1-2-6-13-8-5-3-4-7-12(21)9-16(22)19-14-10-26-27-11-15(18(24)25-13)20-17(14)23/h12-15,21H,2-11H2,1H3,(H,19,22)(H,20,23)/t12?,13?,14-,15-/m0/s1.
What are the key properties of (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione?
(1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione has a molecular weight of 418.58 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione is sourced from PubChem (CID 177498629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).