(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

C38H47N5O9S — CID 137335198

IUPAC(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
SMILESC[C@@H]1NC(=O)C([C@@H](C)O)NC(=O)C2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C38H47N5O9S/c1-25-34(45)41-32(23-27-7-5-4-6-8-27)35(46)39-19-22-51-29-11-13-30(14-12-29)52-38(37(48)42-33(26(2)44)36(47)40-25)17-20-43(21-18-38)24-28-9-15-31(16-10-28)53(3,49)50/h4-16,25-26,32-33,44H,17-24H2,1-3H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t25-,26+,32-,33?/m0/s1
InChIKeyIWFOIFGCAQQDNT-UVSHRWJISA-N
MW749.89 g/mol
LogP1.11
Rot. Bonds6

About (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

(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 (PubChem CID 137335198) has the molecular formula C38H47N5O9S and a molecular weight of 749.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137335198
Molecular FormulaC38H47N5O9S
Molecular Weight749.89 g/mol
Exact Mass749.31
IUPAC Name(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
SMILESC[C@@H]1NC(=O)C([C@@H](C)O)NC(=O)C2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C38H47N5O9S/c1-25-34(45)41-32(23-27-7-5-4-6-8-27)35(46)39-19-22-51-29-11-13-30(14-12-29)52-38(37(48)42-33(26(2)44)36(47)40-25)17-20-43(21-18-38)24-28-9-15-31(16-10-28)53(3,49)50/h4-16,25-26,32-33,44H,17-24H2,1-3H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t25-,26+,32-,33?/m0/s1
InChIKeyIWFOIFGCAQQDNT-UVSHRWJISA-N
XLogP1.11
TPSA192.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.89
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)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 137336874
2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide
CID 137335052
(6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-6,12-dimethylspiro[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 137341141
(9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[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 137335258
(6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride
CID 154920234
(6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-carbonyl)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 137337630
(6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[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 137344476
(6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)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 137344033
18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116717
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
4-benzyl-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3873723
(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131895019

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)C([C@@H](C)O)NC(=O)C2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is IWFOIFGCAQQDNT-UVSHRWJISA-N. The full InChI is InChI=1S/C38H47N5O9S/c1-25-34(45)41-32(23-27-7-5-4-6-8-27)35(46)39-19-22-51-29-11-13-30(14-12-29)52-38(37(48)42-33(26(2)44)36(47)40-25)17-20-43(21-18-38)24-28-9-15-31(16-10-28)53(3,49)50/h4-16,25-26,32-33,44H,17-24H2,1-3H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t25-,26+,32-,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 749.89 g/mol, XLogP of 1.11, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137335198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).