(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

C40H52F2N8O7 — CID 177472106

IUPAC(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
SMILESCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](F)[C@@H](F)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C40H52F2N8O7/c1-20(2)32-39(56)46-22(5)34(51)47-30(17-25-18-43-28-15-11-10-14-26(25)28)36(53)44-19-27(41)31(42)38(55)45-23(6)35(52)49-33(21(3)4)40(57)48-29(37(54)50-32)16-24-12-8-7-9-13-24/h7-15,18,20-23,27,29-33,43H,16-17,19H2,1-6H3,(H,44,53)(H,45,55)(H,46,56)(H,47,51)(H,48,57)(H,49,52)(H,50,54)/t22-,23-,27+,29?,30-,31-,32?,33-/m1/s1
InChIKeyDBYKVRDJIMNJPV-AAKJLRFMSA-N
MW794.90 g/mol
LogP1.02
Rot. Bonds6

About (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

(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 (PubChem CID 177472106) has the molecular formula C40H52F2N8O7 and a molecular weight of 794.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177472106
Molecular FormulaC40H52F2N8O7
Molecular Weight794.90 g/mol
Exact Mass794.39
IUPAC Name(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
SMILESCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](F)[C@@H](F)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C40H52F2N8O7/c1-20(2)32-39(56)46-22(5)34(51)47-30(17-25-18-43-28-15-11-10-14-26(25)28)36(53)44-19-27(41)31(42)38(55)45-23(6)35(52)49-33(21(3)4)40(57)48-29(37(54)50-32)16-24-12-8-7-9-13-24/h7-15,18,20-23,27,29-33,43H,16-17,19H2,1-6H3,(H,44,53)(H,45,55)(H,46,56)(H,47,51)(H,48,57)(H,49,52)(H,50,54)/t22-,23-,27+,29?,30-,31-,32?,33-/m1/s1
InChIKeyDBYKVRDJIMNJPV-AAKJLRFMSA-N
XLogP1.02
TPSA219.49 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.90
LogP ≤ 51.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione
CID 102094662
(3S,6R,9S,12S,15S,18R,20R)-3,9-dibenzyl-20-hydroxy-6-(1H-indol-3-ylmethyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 175738863
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
(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
[(2S,5R,8R,11S,14R,17R,20R)-11-benzyl-17-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]oxymethyl]-20-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 164622659

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](F)[C@@H](F)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is DBYKVRDJIMNJPV-AAKJLRFMSA-N. The full InChI is InChI=1S/C40H52F2N8O7/c1-20(2)32-39(56)46-22(5)34(51)47-30(17-25-18-43-28-15-11-10-14-26(25)28)36(53)44-19-27(41)31(42)38(55)45-23(6)35(52)49-33(21(3)4)40(57)48-29(37(54)50-32)16-24-12-8-7-9-13-24/h7-15,18,20-23,27,29-33,43H,16-17,19H2,1-6H3,(H,44,53)(H,45,55)(H,46,56)(H,47,51)(H,48,57)(H,49,52)(H,50,54)/t22-,23-,27+,29?,30-,31-,32?,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 794.90 g/mol, XLogP of 1.02, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177472106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).