(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone

C36H51N5O8S — CID 131919718

IUPAC(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)CNC1=O
InChIInChI=1S/C36H51N5O8S/c1-23(2)31-34(45)37-22-36(14-16-41(17-15-36)20-26-10-12-29(13-11-26)50(6,47)48)19-27-8-7-9-28(18-27)49-21-30(43)38-32(25(4)42)35(46)40(5)24(3)33(44)39-31/h7-13,18,23-25,31-32,42H,14-17,19-22H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t24-,25+,31+,32-/m0/s1
InChIKeyBYGHCDIHXFQWSE-NKBCUSNNSA-N
MW713.90 g/mol
LogP1.28
Rot. Bonds5

About (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone

(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone (PubChem CID 131919718) has the molecular formula C36H51N5O8S and a molecular weight of 713.90 g/mol. Its IUPAC name is (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone.

Molecular Properties

Compound Name(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
PubChem CID131919718
Molecular FormulaC36H51N5O8S
Molecular Weight713.90 g/mol
Exact Mass713.35
IUPAC Name(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)CNC1=O
InChIInChI=1S/C36H51N5O8S/c1-23(2)31-34(45)37-22-36(14-16-41(17-15-36)20-26-10-12-29(13-11-26)50(6,47)48)19-27-8-7-9-28(18-27)49-21-30(43)38-32(25(4)42)35(46)40(5)24(3)33(44)39-31/h7-13,18,23-25,31-32,42H,14-17,19-22H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t24-,25+,31+,32-/m0/s1
InChIKeyBYGHCDIHXFQWSE-NKBCUSNNSA-N
XLogP1.28
TPSA174.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.90
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
CID 131910311
(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
CID 131930955
(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride
CID 171149418
(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
CID 131896137
(6S,12S,15S)-1'-[2-(benzotriazol-2-yl)acetyl]-15-(hydroxymethyl)-6-methylspiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone
CID 131945937
(9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137335198
(16S,19R)-9-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone
CID 131937348
(16S,19R)-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(1H-pyrrole-2-carbonyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone
CID 131930665
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 155986876
(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 170687127
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone?
The IUPAC name of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone (CID 131919718) is (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone.
What is the SMILES notation for (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone?
The canonical SMILES for (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone is CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)CNC1=O.
What is the InChIKey of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone?
The InChIKey is BYGHCDIHXFQWSE-NKBCUSNNSA-N. The full InChI is InChI=1S/C36H51N5O8S/c1-23(2)31-34(45)37-22-36(14-16-41(17-15-36)20-26-10-12-29(13-11-26)50(6,47)48)19-27-8-7-9-28(18-27)49-21-30(43)38-32(25(4)42)35(46)40(5)24(3)33(44)39-31/h7-13,18,23-25,31-32,42H,14-17,19-22H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t24-,25+,31+,32-/m0/s1.
What are the key properties of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone?
(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone has a molecular weight of 713.90 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone is sourced from PubChem (CID 131919718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).