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

C39H59N9O8 — CID 85262850

IUPAC6-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
SMILESCCC(C)C1NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C39H59N9O8/c1-9-22(6)33-39(56)47-28(14-20(2)3)36(53)42-18-31(49)41-19-32(50)45-30(16-25-17-40-27-13-11-10-12-26(25)27)38(55)46-29(15-21(4)5)37(54)44-23(7)34(51)43-24(8)35(52)48-33/h10-13,17,20-24,28-30,33,40H,9,14-16,18-19H2,1-8H3,(H,41,49)(H,42,53)(H,43,51)(H,44,54)(H,45,50)(H,46,55)(H,47,56)(H,48,52)
InChIKeySNXKTTDUVNKRRP-UHFFFAOYSA-N
MW781.96 g/mol
LogP0.04
Rot. Bonds8

About 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

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 (PubChem CID 85262850) has the molecular formula C39H59N9O8 and a molecular weight of 781.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID85262850
Molecular FormulaC39H59N9O8
Molecular Weight781.96 g/mol
Exact Mass781.45
IUPAC Name6-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
SMILESCCC(C)C1NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C39H59N9O8/c1-9-22(6)33-39(56)47-28(14-20(2)3)36(53)42-18-31(49)41-19-32(50)45-30(16-25-17-40-27-13-11-10-12-26(25)27)38(55)46-29(15-21(4)5)37(54)44-23(7)34(51)43-24(8)35(52)48-33/h10-13,17,20-24,28-30,33,40H,9,14-16,18-19H2,1-8H3,(H,41,49)(H,42,53)(H,43,51)(H,44,54)(H,45,50)(H,46,55)(H,47,56)(H,48,52)
InChIKeySNXKTTDUVNKRRP-UHFFFAOYSA-N
XLogP0.04
TPSA248.59 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 50.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 163061673
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
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
2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923908
(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,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
2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10626877
3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone
CID 162925688
2-[(3R,9S,12S,15S,18S,21S)-3-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-18-yl]acetamide
CID 162977270
(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
2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene
CID 155802117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C1NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC1=O.
What is the InChIKey of 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?
The InChIKey is SNXKTTDUVNKRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N9O8/c1-9-22(6)33-39(56)47-28(14-20(2)3)36(53)42-18-31(49)41-19-32(50)45-30(16-25-17-40-27-13-11-10-12-26(25)27)38(55)46-29(15-21(4)5)37(54)44-23(7)34(51)43-24(8)35(52)48-33/h10-13,17,20-24,28-30,33,40H,9,14-16,18-19H2,1-8H3,(H,41,49)(H,42,53)(H,43,51)(H,44,54)(H,45,50)(H,46,55)(H,47,56)(H,48,52).
What are the key properties of 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?
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 has a molecular weight of 781.96 g/mol, XLogP of 0.04, 8 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85262850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).