(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

C40H54N8O8 — CID 636495

IUPAC(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
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](CO)NC1=O
InChIInChI=1S/C40H54N8O8/c1-22(2)33-39(55)45-29(18-25-12-7-6-8-13-25)37(53)48-34(23(3)4)40(56)46-31(21-49)38(54)44-30(19-26-20-42-28-15-10-9-14-27(26)28)36(52)41-17-11-16-32(50)43-24(5)35(51)47-33/h6-10,12-15,20,22-24,29-31,33-34,42,49H,11,16-19,21H2,1-5H3,(H,41,52)(H,43,50)(H,44,54)(H,45,55)(H,46,56)(H,47,51)(H,48,53)/t24-,29+,30-,31+,33-,34-/m1/s1
InChIKeyDYUXTXRHHWGWDU-RNCACNLSSA-N
MW774.92 g/mol
LogP0.10
Rot. Bonds7

About (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

(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 (PubChem CID 636495) has the molecular formula C40H54N8O8 and a molecular weight of 774.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID636495
Molecular FormulaC40H54N8O8
Molecular Weight774.92 g/mol
Exact Mass774.41
IUPAC Name(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
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](CO)NC1=O
InChIInChI=1S/C40H54N8O8/c1-22(2)33-39(55)45-29(18-25-12-7-6-8-13-25)37(53)48-34(23(3)4)40(56)46-31(21-49)38(54)44-30(19-26-20-42-28-15-10-9-14-27(26)28)36(52)41-17-11-16-32(50)43-24(5)35(51)47-33/h6-10,12-15,20,22-24,29-31,33-34,42,49H,11,16-19,21H2,1-5H3,(H,41,52)(H,43,50)(H,44,54)(H,45,55)(H,46,56)(H,47,51)(H,48,53)/t24-,29+,30-,31+,33-,34-/m1/s1
InChIKeyDYUXTXRHHWGWDU-RNCACNLSSA-N
XLogP0.10
TPSA239.72 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 50.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
(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,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CO)NC1=O.
What is the InChIKey of (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?
The InChIKey is DYUXTXRHHWGWDU-RNCACNLSSA-N. The full InChI is InChI=1S/C40H54N8O8/c1-22(2)33-39(55)45-29(18-25-12-7-6-8-13-25)37(53)48-34(23(3)4)40(56)46-31(21-49)38(54)44-30(19-26-20-42-28-15-10-9-14-27(26)28)36(52)41-17-11-16-32(50)43-24(5)35(51)47-33/h6-10,12-15,20,22-24,29-31,33-34,42,49H,11,16-19,21H2,1-5H3,(H,41,52)(H,43,50)(H,44,54)(H,45,55)(H,46,56)(H,47,51)(H,48,53)/t24-,29+,30-,31+,33-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 774.92 g/mol, XLogP of 0.10, 7 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 636495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).