(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

C32H44N4O5 — CID 143377285

IUPAC(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
SMILESCCC(C)[C@@H]1NCCOc2ccccc2C/C=C\NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](C(C)O)N(C)C1=O
InChIInChI=1S/C32H44N4O5/c1-5-22(2)28-32(40)36(4)29(23(3)37)31(39)35-26(18-17-24-12-7-6-8-13-24)30(38)34-19-11-15-25-14-9-10-16-27(25)41-21-20-33-28/h6-14,16,19,22-23,26,28-29,33,37H,5,15,17-18,20-21H2,1-4H3,(H,34,38)(H,35,39)/b19-11-/t22?,23?,26-,28+,29+/m1/s1
InChIKeyZXVNQNVVRWENDN-ZUTJTHFUSA-N
MW564.73 g/mol
LogP2.58
Rot. Bonds6

About (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

(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 (PubChem CID 143377285) has the molecular formula C32H44N4O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143377285
Molecular FormulaC32H44N4O5
Molecular Weight564.73 g/mol
Exact Mass564.33
IUPAC Name(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
SMILESCCC(C)[C@@H]1NCCOc2ccccc2C/C=C\NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](C(C)O)N(C)C1=O
InChIInChI=1S/C32H44N4O5/c1-5-22(2)28-32(40)36(4)29(23(3)37)31(39)35-26(18-17-24-12-7-6-8-13-24)30(38)34-19-11-15-25-14-9-10-16-27(25)41-21-20-33-28/h6-14,16,19,22-23,26,28-29,33,37H,5,15,17-18,20-21H2,1-4H3,(H,34,38)(H,35,39)/b19-11-/t22?,23?,26-,28+,29+/m1/s1
InChIKeyZXVNQNVVRWENDN-ZUTJTHFUSA-N
XLogP2.58
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 52935065
(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)-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,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134137257
(7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione
CID 123390835
(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
6-cyclopropyl-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;ethylbenzene
CID 143377311
6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol
CID 145499004
(6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 58241891
(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
(6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione
CID 70671172

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)[C@@H]1NCCOc2ccccc2C/C=C\NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](C(C)O)N(C)C1=O.
What is the InChIKey of (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?
The InChIKey is ZXVNQNVVRWENDN-ZUTJTHFUSA-N. The full InChI is InChI=1S/C32H44N4O5/c1-5-22(2)28-32(40)36(4)29(23(3)37)31(39)35-26(18-17-24-12-7-6-8-13-24)30(38)34-19-11-15-25-14-9-10-16-27(25)41-21-20-33-28/h6-14,16,19,22-23,26,28-29,33,37H,5,15,17-18,20-21H2,1-4H3,(H,34,38)(H,35,39)/b19-11-/t22?,23?,26-,28+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.73 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143377285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).