(1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione

C30H54N4O4 — CID 25181928

IUPAC(1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)NC[C@@H](C)O[C@H]2CCCC[C@H]2CCCNC1=O
InChIInChI=1S/C30H54N4O4/c1-20(2)18-25-29(36)31-17-11-15-23-12-9-10-16-26(23)38-21(3)19-32-27(24-13-7-6-8-14-24)30(37)34(5)22(4)28(35)33-25/h20-27,32H,6-19H2,1-5H3,(H,31,36)(H,33,35)/t21-,22-,23+,25-,26+,27+/m1/s1
InChIKeyHYRRCPBTDCXXHL-MREPLPOYSA-N
MW534.79 g/mol
LogP3.78
Rot. Bonds3

About (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione

(1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione (PubChem CID 25181928) has the molecular formula C30H54N4O4 and a molecular weight of 534.79 g/mol. Its IUPAC name is (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione.

Molecular Properties

Compound Name(1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione
PubChem CID25181928
Molecular FormulaC30H54N4O4
Molecular Weight534.79 g/mol
Exact Mass534.41
IUPAC Name(1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)NC[C@@H](C)O[C@H]2CCCC[C@H]2CCCNC1=O
InChIInChI=1S/C30H54N4O4/c1-20(2)18-25-29(36)31-17-11-15-23-12-9-10-16-26(23)38-21(3)19-32-27(24-13-7-6-8-14-24)30(37)34(5)22(4)28(35)33-25/h20-27,32H,6-19H2,1-5H3,(H,31,36)(H,33,35)/t21-,22-,23+,25-,26+,27+/m1/s1
InChIKeyHYRRCPBTDCXXHL-MREPLPOYSA-N
XLogP3.78
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.79
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione?
The IUPAC name of (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione (CID 25181928) is (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione.
What is the SMILES notation for (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione?
The canonical SMILES for (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione is CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)NC[C@@H](C)O[C@H]2CCCC[C@H]2CCCNC1=O.
What is the InChIKey of (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione?
The InChIKey is HYRRCPBTDCXXHL-MREPLPOYSA-N. The full InChI is InChI=1S/C30H54N4O4/c1-20(2)18-25-29(36)31-17-11-15-23-12-9-10-16-26(23)38-21(3)19-32-27(24-13-7-6-8-14-24)30(37)34(5)22(4)28(35)33-25/h20-27,32H,6-19H2,1-5H3,(H,31,36)(H,33,35)/t21-,22-,23+,25-,26+,27+/m1/s1.
What are the key properties of (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione?
(1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione has a molecular weight of 534.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,9R,12R,18S)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione is sourced from PubChem (CID 25181928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).