(3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C39H52N6O5S — CID 118709217

IUPAC(3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2cscn2)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIInChI=1S/C39H52N6O5S/c1-23(2)18-29-36(47)44-33(32(26-14-10-8-11-15-26)27-16-12-9-13-17-27)37(48)41-30(20-28-21-51-22-40-28)35(46)43-31(19-24(3)4)39(50)45(7)34(25(5)6)38(49)42-29/h8-17,21-25,29-34H,18-20H2,1-7H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)/t29-,30+,31+,33+,34-/m0/s1
InChIKeyPXIJKHQDVFNMQY-LGALFMESSA-N
MW716.95 g/mol
LogP4.05
Rot. Bonds10

About (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 118709217) has the molecular formula C39H52N6O5S and a molecular weight of 716.95 g/mol. Its IUPAC name is (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID118709217
Molecular FormulaC39H52N6O5S
Molecular Weight716.95 g/mol
Exact Mass716.37
IUPAC Name(3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2cscn2)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIInChI=1S/C39H52N6O5S/c1-23(2)18-29-36(47)44-33(32(26-14-10-8-11-15-26)27-16-12-9-13-17-27)37(48)41-30(20-28-21-51-22-40-28)35(46)43-31(19-24(3)4)39(50)45(7)34(25(5)6)38(49)42-29/h8-17,21-25,29-34H,18-20H2,1-7H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)/t29-,30+,31+,33+,34-/m0/s1
InChIKeyPXIJKHQDVFNMQY-LGALFMESSA-N
XLogP4.05
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.95
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

(3R,6R,9R,12S,15S)-9-benzhydryl-6-benzyl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 118709211
(3S,6S,9R,12R,15S)-9-benzyl-1-methyl-3,12-bis(2-methylpropyl)-6-[(S)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52945431
(3R,6R,9R,12S,15S)-6-benzyl-1-methyl-3,12-bis(2-methylpropyl)-9-[(R)-phenyl(phenylmethoxy)methyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 71457523
(3R,6S,9S,12S,15R)-9-benzyl-3-(hydroxymethyl)-1-methyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019560
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
(3R,6R,9R,12R,15R)-3-benzyl-1,7-dimethyl-6,12-bis(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25016987
(3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25017523
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
3,6-di(propan-2-yl)-1-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,5-dione
CID 64971148
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
(3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 56837417

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 118709217) is (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2cscn2)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC1=O.
What is the InChIKey of (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is PXIJKHQDVFNMQY-LGALFMESSA-N. The full InChI is InChI=1S/C39H52N6O5S/c1-23(2)18-29-36(47)44-33(32(26-14-10-8-11-15-26)27-16-12-9-13-17-27)37(48)41-30(20-28-21-51-22-40-28)35(46)43-31(19-24(3)4)39(50)45(7)34(25(5)6)38(49)42-29/h8-17,21-25,29-34H,18-20H2,1-7H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)/t29-,30+,31+,33+,34-/m0/s1.
What are the key properties of (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 716.95 g/mol, XLogP of 4.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9R,12S,15S)-9-benzhydryl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-6-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 118709217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).