(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C36H42N8O5 — CID 131918188

IUPAC(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)C2(Cn3cccn3)CC2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIInChI=1S/C36H42N8O5/c1-24-32(46)41-29(19-25-9-4-3-5-10-25)33(47)37-16-18-43(35(49)36(13-14-36)23-44-17-8-15-39-44)22-31(45)40-30(34(48)42(24)2)20-26-21-38-28-12-7-6-11-27(26)28/h3-12,15,17,21,24,29-30,38H,13-14,16,18-20,22-23H2,1-2H3,(H,37,47)(H,40,45)(H,41,46)/t24-,29-,30-/m0/s1
InChIKeyNRPRIMVVSFTSHS-YDZBWFOPSA-N
MW666.78 g/mol
LogP1.40
Rot. Bonds7

About (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 131918188) has the molecular formula C36H42N8O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID131918188
Molecular FormulaC36H42N8O5
Molecular Weight666.78 g/mol
Exact Mass666.33
IUPAC Name(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)C2(Cn3cccn3)CC2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIInChI=1S/C36H42N8O5/c1-24-32(46)41-29(19-25-9-4-3-5-10-25)33(47)37-16-18-43(35(49)36(13-14-36)23-44-17-8-15-39-44)22-31(45)40-30(34(48)42(24)2)20-26-21-38-28-12-7-6-11-27(26)28/h3-12,15,17,21,24,29-30,38H,13-14,16,18-20,22-23H2,1-2H3,(H,37,47)(H,40,45)(H,41,46)/t24-,29-,30-/m0/s1
InChIKeyNRPRIMVVSFTSHS-YDZBWFOPSA-N
XLogP1.40
TPSA161.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.78
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131904985
4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 131897926
(3S,6S,9S)-3-benzyl-13-[(3-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131889572
(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131947943
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131915405
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131894361
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(piperidine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131902767
(3R,12S,15S,17R)-12-benzyl-7-(cycloheptanecarbonyl)-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131907790
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(3R)-piperidine-3-carbonyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131893834
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-(1-methylpiperidine-4-carbonyl)-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131919608
(3S,6S,9S)-3-benzyl-6,7-dimethyl-9-(2-methylpropyl)-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131910452

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 131918188) is (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)C2(Cn3cccn3)CC2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.
What is the InChIKey of (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is NRPRIMVVSFTSHS-YDZBWFOPSA-N. The full InChI is InChI=1S/C36H42N8O5/c1-24-32(46)41-29(19-25-9-4-3-5-10-25)33(47)37-16-18-43(35(49)36(13-14-36)23-44-17-8-15-39-44)22-31(45)40-30(34(48)42(24)2)20-26-21-38-28-12-7-6-11-27(26)28/h3-12,15,17,21,24,29-30,38H,13-14,16,18-20,22-23H2,1-2H3,(H,37,47)(H,40,45)(H,41,46)/t24-,29-,30-/m0/s1.
What are the key properties of (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 666.78 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 131918188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).