(6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

C33H46N4O5 — CID 91001717

IUPAC(6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
SMILESCCC(C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@@H](C(C)c2ccccc2)NC(=O)[C@H](C(C)(C)O)N(C)C1=O
InChIInChI=1S/C33H46N4O5/c1-7-22(2)27-32(40)37(6)29(33(4,5)41)31(39)36-28(23(3)24-14-9-8-10-15-24)30(38)35-19-13-17-25-16-11-12-18-26(25)42-21-20-34-27/h8-18,22-23,27-29,34,41H,7,19-21H2,1-6H3,(H,35,38)(H,36,39)/t22?,23?,27-,28+,29+/m0/s1
InChIKeyFWICVFSJGBBJCJ-IVDCCZFWSA-N
MW578.75 g/mol
LogP3.10
Rot. Bonds5

About (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

(6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (PubChem CID 91001717) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

Molecular Properties

Compound Name(6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
PubChem CID91001717
Molecular FormulaC33H46N4O5
Molecular Weight578.75 g/mol
Exact Mass578.35
IUPAC Name(6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
SMILESCCC(C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@@H](C(C)c2ccccc2)NC(=O)[C@H](C(C)(C)O)N(C)C1=O
InChIInChI=1S/C33H46N4O5/c1-7-22(2)27-32(40)37(6)29(33(4,5)41)31(39)36-28(23(3)24-14-9-8-10-15-24)30(38)35-19-13-17-25-16-11-12-18-26(25)42-21-20-34-27/h8-18,22-23,27-29,34,41H,7,19-21H2,1-6H3,(H,35,38)(H,36,39)/t22?,23?,27-,28+,29+/m0/s1
InChIKeyFWICVFSJGBBJCJ-IVDCCZFWSA-N
XLogP3.10
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione with MolForge

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Related Compounds

(16E)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol
CID 143377243
(16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol
CID 143377070
(17Z)-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),17,19,21-tetraene-7,10,13-trione
CID 143377046
(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
(6R,12R)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 90821673
(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11584669
(6S,12S,16Z)-6-[(2S)-butan-2-yl]-12-(thiophen-3-ylmethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134132519
(16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene
CID 143377130
(6S,9S,12R)-12-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11678419
(6S,12S,16Z)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,3'-oxolane]-7,10,13-trione
CID 134142433
(16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 143377181
(6S,9S,12R,15Z)-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-12-(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),15,18,20-tetraene-7,10,13-trione
CID 143377285

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The IUPAC name of (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (CID 91001717) is (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.
What is the SMILES notation for (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The canonical SMILES for (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is CCC(C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@@H](C(C)c2ccccc2)NC(=O)[C@H](C(C)(C)O)N(C)C1=O.
What is the InChIKey of (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The InChIKey is FWICVFSJGBBJCJ-IVDCCZFWSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-7-22(2)27-32(40)37(6)29(33(4,5)41)31(39)36-28(23(3)24-14-9-8-10-15-24)30(38)35-19-13-17-25-16-11-12-18-26(25)42-21-20-34-27/h8-18,22-23,27-29,34,41H,7,19-21H2,1-6H3,(H,35,38)(H,36,39)/t22?,23?,27-,28+,29+/m0/s1.
What are the key properties of (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
(6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione has a molecular weight of 578.75 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is sourced from PubChem (CID 91001717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).