(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

C40H54N8O7 — CID 125038884

IUPAC(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C40H54N8O7/c1-22(2)33-39(54)44-25(6)35(50)45-31(20-27-21-42-29-16-11-10-15-28(27)29)37(52)41-18-12-17-32(49)43-24(5)36(51)47-34(23(3)4)40(55)46-30(38(53)48-33)19-26-13-8-7-9-14-26/h7-11,13-16,21-25,30-31,33-34,42H,12,17-20H2,1-6H3,(H,41,52)(H,43,49)(H,44,54)(H,45,50)(H,46,55)(H,47,51)(H,48,53)/t24-,25-,30+,31-,33-,34+/m0/s1
InChIKeyJLLVQPKAQVOYFS-RGZSJNNYSA-N
MW758.92 g/mol
LogP1.12
Rot. Bonds6

About (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (PubChem CID 125038884) has the molecular formula C40H54N8O7 and a molecular weight of 758.92 g/mol. Its IUPAC name is (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
PubChem CID125038884
Molecular FormulaC40H54N8O7
Molecular Weight758.92 g/mol
Exact Mass758.41
IUPAC Name(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C40H54N8O7/c1-22(2)33-39(54)44-25(6)35(50)45-31(20-27-21-42-29-16-11-10-15-28(27)29)37(52)41-18-12-17-32(49)43-24(5)36(51)47-34(23(3)4)40(55)46-30(38(53)48-33)19-26-13-8-7-9-14-26/h7-11,13-16,21-25,30-31,33-34,42H,12,17-20H2,1-6H3,(H,41,52)(H,43,49)(H,44,54)(H,45,50)(H,46,55)(H,47,51)(H,48,53)/t24-,25-,30+,31-,33-,34+/m0/s1
InChIKeyJLLVQPKAQVOYFS-RGZSJNNYSA-N
XLogP1.12
TPSA219.49 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 51.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone 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

(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163104995
(3S,6S,9S,12S)-3-benzyl-12-(1H-indol-3-ylmethyl)-9-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102296395
(3R,6R,15R,18R,21S,22S)-12-benzyl-21,22-difluoro-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 177472106
(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone
CID 44561448
(3S,6S,9S)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853752
2-[(2S,5S,8S,11R,14S,17S,20S)-14-(4-aminobutyl)-5,8,20-tribenzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacos-2-yl]acetamide
CID 10170547
(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
(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 167653943
(6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
CID 50990307

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (CID 125038884) is (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The InChIKey is JLLVQPKAQVOYFS-RGZSJNNYSA-N. The full InChI is InChI=1S/C40H54N8O7/c1-22(2)33-39(54)44-25(6)35(50)45-31(20-27-21-42-29-16-11-10-15-28(27)29)37(52)41-18-12-17-32(49)43-24(5)36(51)47-34(23(3)4)40(55)46-30(38(53)48-33)19-26-13-8-7-9-14-26/h7-11,13-16,21-25,30-31,33-34,42H,12,17-20H2,1-6H3,(H,41,52)(H,43,49)(H,44,54)(H,45,50)(H,46,55)(H,47,51)(H,48,53)/t24-,25-,30+,31-,33-,34+/m0/s1.
What are the key properties of (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone has a molecular weight of 758.92 g/mol, XLogP of 1.12, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 125038884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).