(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C23H26N4O5 — CID 24853681

IUPAC(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C23H26N4O5/c1-14-21(30)24-13-20(29)26-18(11-15-5-3-2-4-6-15)23(32)27-19(22(31)25-14)12-16-7-9-17(28)10-8-16/h2-10,14,18-19,28H,11-13H2,1H3,(H,24,30)(H,25,31)(H,26,29)(H,27,32)/t14-,18-,19-/m0/s1
InChIKeyWMTCHPFHJCJJDP-JVPBZIDWSA-N
MW438.48 g/mol
LogP-0.22
Rot. Bonds4

About (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 24853681) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID24853681
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C23H26N4O5/c1-14-21(30)24-13-20(29)26-18(11-15-5-3-2-4-6-15)23(32)27-19(22(31)25-14)12-16-7-9-17(28)10-8-16/h2-10,14,18-19,28H,11-13H2,1H3,(H,24,30)(H,25,31)(H,26,29)(H,27,32)/t14-,18-,19-/m0/s1
InChIKeyWMTCHPFHJCJJDP-JVPBZIDWSA-N
XLogP-0.22
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-benzylpiperazine-2,5-dione
CID 928691
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
(6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone
CID 11505880
2-[(2S,5S,8S,14S,17S,20S)-8,20-bis(2-amino-2-oxoethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetamide
CID 102453945
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S)-33-benzyl-21-[(2S)-butan-2-yl]-12,27-bis[(1R)-1-hydroxyethyl]-3,6,9,18,30-pentakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 177381679
(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
CID 177445405
3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]propanamide
CID 166629822
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
CID 21155793
2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
CID 102412277

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 24853681) is (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.
What is the InChIKey of (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is WMTCHPFHJCJJDP-JVPBZIDWSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-14-21(30)24-13-20(29)26-18(11-15-5-3-2-4-6-15)23(32)27-19(22(31)25-14)12-16-7-9-17(28)10-8-16/h2-10,14,18-19,28H,11-13H2,1H3,(H,24,30)(H,25,31)(H,26,29)(H,27,32)/t14-,18-,19-/m0/s1.
What are the key properties of (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 438.48 g/mol, XLogP of -0.22, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 24853681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).