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

C39H55N11O11S — CID 171048912

IUPAC2-[(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](N)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChIInChI=1S/C39H55N11O11S/c1-4-17(2)31-36(59)43-12-29(54)44-25-16-62-38-21(20-7-5-6-8-22(20)47-38)10-23(33(56)42-13-30(55)48-31)45-37(60)32(18(3)27(52)15-51)49-35(58)26-9-19(40)14-50(26)39(61)24(11-28(41)53)46-34(25)57/h5-8,17-19,23-27,31-32,47,51-52H,4,9-16,40H2,1-3H3,(H2,41,53)(H,42,56)(H,43,59)(H,44,54)(H,45,60)(H,46,57)(H,48,55)(H,49,58)/t17-,18-,19+,23-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKeyZEISVQHGSPMISE-KFGVHZSZSA-N
MW886.00 g/mol
LogP-4.67
Rot. Bonds7

About 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

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 (PubChem CID 171048912) has the molecular formula C39H55N11O11S and a molecular weight of 886.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID171048912
Molecular FormulaC39H55N11O11S
Molecular Weight886.00 g/mol
Exact Mass885.38
IUPAC Name2-[(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](N)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChIInChI=1S/C39H55N11O11S/c1-4-17(2)31-36(59)43-12-29(54)44-25-16-62-38-21(20-7-5-6-8-22(20)47-38)10-23(33(56)42-13-30(55)48-31)45-37(60)32(18(3)27(52)15-51)49-35(58)26-9-19(40)14-50(26)39(61)24(11-28(41)53)46-34(25)57/h5-8,17-19,23-27,31-32,47,51-52H,4,9-16,40H2,1-3H3,(H2,41,53)(H,42,56)(H,43,59)(H,44,54)(H,45,60)(H,46,57)(H,48,55)(H,49,58)/t17-,18-,19+,23-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKeyZEISVQHGSPMISE-KFGVHZSZSA-N
XLogP-4.67
TPSA349.37 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.00
LogP ≤ 5-4.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-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 167109029
2-[(1R,4S,8R,10S,13S,16S,34S)-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),19,21,23-tetraen-4-yl]acetic acid
CID 156515166
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-[(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
(2,5-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
[(3R)-3-[(2R,4S)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-2,8-dihydroxy-5,11,14,30,33,36,39-heptaoxo-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-13-yl]butan-2-yl] acetate
CID 129181438
(2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-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),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 170516913
N-[(2S)-1-[4-[[[2-[(4S,8R,10S,13S,16R,34S)-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),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
CID 138631915
N-[(2S)-1-[4-[[[2-[(4S,10S,13S,34S)-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),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
CID 130459706
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
N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-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),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
CID 167216124
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](N)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is ZEISVQHGSPMISE-KFGVHZSZSA-N. The full InChI is InChI=1S/C39H55N11O11S/c1-4-17(2)31-36(59)43-12-29(54)44-25-16-62-38-21(20-7-5-6-8-22(20)47-38)10-23(33(56)42-13-30(55)48-31)45-37(60)32(18(3)27(52)15-51)49-35(58)26-9-19(40)14-50(26)39(61)24(11-28(41)53)46-34(25)57/h5-8,17-19,23-27,31-32,47,51-52H,4,9-16,40H2,1-3H3,(H2,41,53)(H,42,56)(H,43,59)(H,44,54)(H,45,60)(H,46,57)(H,48,55)(H,49,58)/t17-,18-,19+,23-,24-,25-,26-,27-,31-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 886.00 g/mol, XLogP of -4.67, 7 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171048912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).