3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid

C41H50Cl2N8O9 — CID 169492632

IUPAC3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c(Cl)[nH]c3cc(Cl)ccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIInChI=1S/C41H50Cl2N8O9/c1-5-20(4)34-41(60)46-27(12-13-32(53)54)36(55)49-31(18-52)39(58)50-33(19(2)3)40(59)48-29(14-21-17-44-26-9-7-6-8-23(21)26)37(56)47-30(38(57)51-34)16-25-24-11-10-22(42)15-28(24)45-35(25)43/h6-11,15,17,19-20,27,29-31,33-34,44-45,52H,5,12-14,16,18H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,55)(H,50,58)(H,51,57)(H,53,54)/t20-,27+,29+,30+,31-,33+,34-/m0/s1
InChIKeyHBIPRXPUUKAVEZ-VANMHSFDSA-N
MW869.80 g/mol
LogP2.22
Rot. Bonds11

About 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid

3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid (PubChem CID 169492632) has the molecular formula C41H50Cl2N8O9 and a molecular weight of 869.80 g/mol. Its IUPAC name is 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid
PubChem CID169492632
Molecular FormulaC41H50Cl2N8O9
Molecular Weight869.80 g/mol
Exact Mass868.31
IUPAC Name3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c(Cl)[nH]c3cc(Cl)ccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIInChI=1S/C41H50Cl2N8O9/c1-5-20(4)34-41(60)46-27(12-13-32(53)54)36(55)49-31(18-52)39(58)50-33(19(2)3)40(59)48-29(14-21-17-44-26-9-7-6-8-23(21)26)37(56)47-30(38(57)51-34)16-25-24-11-10-22(42)15-28(24)45-35(25)43/h6-11,15,17,19-20,27,29-31,33-34,44-45,52H,5,12-14,16,18H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,55)(H,50,58)(H,51,57)(H,53,54)/t20-,27+,29+,30+,31-,33+,34-/m0/s1
InChIKeyHBIPRXPUUKAVEZ-VANMHSFDSA-N
XLogP2.22
TPSA263.71 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.80
LogP ≤ 52.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Analyze 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid with MolForge

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Related Compounds

2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine
CID 25086982
(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-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376
2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
CID 163000672
3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid
CID 54209829
2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid
CID 11274558
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-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 10699031
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
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-6-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-9-[2-[(S)-methylsulfinyl]ethyl]-3-[2-[(R)-methylsulfinyl]ethyl]-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 154497814
(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
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
(1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
CID 164610842

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid (CID 169492632) is 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c(Cl)[nH]c3cc(Cl)ccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)O)NC1=O.
What is the InChIKey of 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid?
The InChIKey is HBIPRXPUUKAVEZ-VANMHSFDSA-N. The full InChI is InChI=1S/C41H50Cl2N8O9/c1-5-20(4)34-41(60)46-27(12-13-32(53)54)36(55)49-31(18-52)39(58)50-33(19(2)3)40(59)48-29(14-21-17-44-26-9-7-6-8-23(21)26)37(56)47-30(38(57)51-34)16-25-24-11-10-22(42)15-28(24)45-35(25)43/h6-11,15,17,19-20,27,29-31,33-34,44-45,52H,5,12-14,16,18H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,55)(H,50,58)(H,51,57)(H,53,54)/t20-,27+,29+,30+,31-,33+,34-/m0/s1.
What are the key properties of 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid?
3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid has a molecular weight of 869.80 g/mol, XLogP of 2.22, 11 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid is sourced from PubChem (CID 169492632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).