2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide

C42H62N10O13S — CID 166866810

IUPAC2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
SMILESCCCOc1ccc2c(C[C@@H]3NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC3=O)c(S(C)=O)[nH]c2c1
InChIInChI=1S/C42H62N10O13S/c1-6-13-65-23-10-11-24-25(41(66(5)64)49-26(24)14-23)15-27-37(59)45-19-34(58)50-35(21(3)7-2)39(61)46-17-32(56)44-18-33(57)47-28(16-31(43)55)42(63)52-12-8-9-29(52)38(60)51-36(40(62)48-27)22(4)30(54)20-53/h10-11,14,21-22,27-30,35-36,49,53-54H,6-9,12-13,15-20H2,1-5H3,(H2,43,55)(H,44,56)(H,45,59)(H,46,61)(H,47,57)(H,48,62)(H,50,58)(H,51,60)/t21-,22-,27-,28-,29-,30-,35-,36-,66?/m0/s1
InChIKeySADAVTAFPHKINI-PRSKPVSCSA-N
MW947.08 g/mol
LogP-3.56
Rot. Bonds13

About 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide

2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide (PubChem CID 166866810) has the molecular formula C42H62N10O13S and a molecular weight of 947.08 g/mol. Its IUPAC name is 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
PubChem CID166866810
Molecular FormulaC42H62N10O13S
Molecular Weight947.08 g/mol
Exact Mass946.42
IUPAC Name2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
SMILESCCCOc1ccc2c(C[C@@H]3NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC3=O)c(S(C)=O)[nH]c2c1
InChIInChI=1S/C42H62N10O13S/c1-6-13-65-23-10-11-24-25(41(66(5)64)49-26(24)14-23)15-27-37(59)45-19-34(58)50-35(21(3)7-2)39(61)46-17-32(56)44-18-33(57)47-28(16-31(43)55)42(63)52-12-8-9-29(52)38(60)51-36(40(62)48-27)22(4)30(54)20-53/h10-11,14,21-22,27-30,35-36,49,53-54H,6-9,12-13,15-20H2,1-5H3,(H2,43,55)(H,44,56)(H,45,59)(H,46,61)(H,47,57)(H,48,62)(H,50,58)(H,51,60)/t21-,22-,27-,28-,29-,30-,35-,36-,66?/m0/s1
InChIKeySADAVTAFPHKINI-PRSKPVSCSA-N
XLogP-3.56
TPSA349.65 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.08
LogP ≤ 5-3.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide with MolForge

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Related Compounds

2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
CID 129181451
2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 90065453
2-[(1R,4S,8R,10S,13S,16S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-sulfanyloxy-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 137403533
tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate
CID 130413699
(2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate
CID 90399019
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 164959000
2-[(1S,4R,8R,10R,13R,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 124929198
2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide
CID 146653718
2-[(1R,4S,8R,10S,13S,16S,34S)-8-amino-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
CID 171048912
(2S)-N-[(2R)-1-[4-[[(1R,4R,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
CID 174148796
(2S)-N-[(2S)-1-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
CID 164758834
24-benzyl-15,27-di(butan-2-yl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
CID 162796516

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?
The IUPAC name of 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide (CID 166866810) is 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?
The canonical SMILES for 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide is CCCOc1ccc2c(C[C@@H]3NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC3=O)c(S(C)=O)[nH]c2c1.
What is the InChIKey of 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?
The InChIKey is SADAVTAFPHKINI-PRSKPVSCSA-N. The full InChI is InChI=1S/C42H62N10O13S/c1-6-13-65-23-10-11-24-25(41(66(5)64)49-26(24)14-23)15-27-37(59)45-19-34(58)50-35(21(3)7-2)39(61)46-17-32(56)44-18-33(57)47-28(16-31(43)55)42(63)52-12-8-9-29(52)38(60)51-36(40(62)48-27)22(4)30(54)20-53/h10-11,14,21-22,27-30,35-36,49,53-54H,6-9,12-13,15-20H2,1-5H3,(H2,43,55)(H,44,56)(H,45,59)(H,46,61)(H,47,57)(H,48,62)(H,50,58)(H,51,60)/t21-,22-,27-,28-,29-,30-,35-,36-,66?/m0/s1.
What are the key properties of 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?
2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide has a molecular weight of 947.08 g/mol, XLogP of -3.56, 13 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,12S,18S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-18-[(2-methylsulfinyl-6-propoxy-1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide is sourced from PubChem (CID 166866810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).