2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

C41H56N8O13S — CID 167687994

IUPAC2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[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]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4ccccc4c3C2)NC(=O)CNC1=O
InChIInChI=1S/C41H56N8O13S/c1-4-19(2)35-39(60)44-14-33(56)45-27-18-63(62)40-25(24-7-5-6-8-26(24)46-40)9-21(37(58)43-15-34(57)47-35)10-30(53)36(20(3)31(54)17-50)48-38(59)28-13-23(51)16-49(28)41(61)22(11-29(27)52)12-32(42)55/h5-8,19-23,27-28,31,35-36,46,50-51,54H,4,9-18H2,1-3H3,(H2,42,55)(H,43,58)(H,44,60)(H,45,56)(H,47,57)(H,48,59)/t19-,20-,21+,22-,23+,27-,28-,31-,35-,36-,63?/m0/s1
InChIKeyWMQMXNPIRPGFQQ-SGCNQUHSSA-N
MW901.01 g/mol
LogP-3.44
Rot. Bonds7

About 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,34S)-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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide (PubChem CID 167687994) has the molecular formula C41H56N8O13S and a molecular weight of 901.01 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,34S)-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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
PubChem CID167687994
Molecular FormulaC41H56N8O13S
Molecular Weight901.01 g/mol
Exact Mass900.37
IUPAC Name2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[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]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4ccccc4c3C2)NC(=O)CNC1=O
InChIInChI=1S/C41H56N8O13S/c1-4-19(2)35-39(60)44-14-33(56)45-27-18-63(62)40-25(24-7-5-6-8-26(24)46-40)9-21(37(58)43-15-34(57)47-35)10-30(53)36(20(3)31(54)17-50)48-38(59)28-13-23(51)16-49(28)41(61)22(11-29(27)52)12-32(42)55/h5-8,19-23,27-28,31,35-36,46,50-51,54H,4,9-18H2,1-3H3,(H2,42,55)(H,43,58)(H,44,60)(H,45,56)(H,47,57)(H,48,59)/t19-,20-,21+,22-,23+,27-,28-,31-,35-,36-,63?/m0/s1
InChIKeyWMQMXNPIRPGFQQ-SGCNQUHSSA-N
XLogP-3.44
TPSA336.59 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.01
LogP ≤ 5-3.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
CID 163878300
2-[(4S,10S,13S,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-(4-methylpentyldisulfanyl)propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 165101045
[(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate
CID 159222614
1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate
CID 158300114
2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 165097862
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[3-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 161454083
(2R)-5-amino-N-[4-[[(4S,10S,13S,27R,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide
CID 158300521
2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate
CID 157376776
2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide
CID 148911246
N-(6-aminohexyl)-2-[(4S,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;tert-butyl N-[6-[[2-[(4S,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]hexyl]carbamate;molecular iodine;hydroiodide
CID 160966607
2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
CID 158005222
2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide
CID 161007944

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,34S)-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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide (CID 167687994) is 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,34S)-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-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,34S)-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-6,12,25,29,32,35,38-heptazapentacyclo[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]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4ccccc4c3C2)NC(=O)CNC1=O.
What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide?
The InChIKey is WMQMXNPIRPGFQQ-SGCNQUHSSA-N. The full InChI is InChI=1S/C41H56N8O13S/c1-4-19(2)35-39(60)44-14-33(56)45-27-18-63(62)40-25(24-7-5-6-8-26(24)46-40)9-21(37(58)43-15-34(57)47-35)10-30(53)36(20(3)31(54)17-50)48-38(59)28-13-23(51)16-49(28)41(61)22(11-29(27)52)12-32(42)55/h5-8,19-23,27-28,31,35-36,46,50-51,54H,4,9-18H2,1-3H3,(H2,42,55)(H,43,58)(H,44,60)(H,45,56)(H,47,57)(H,48,59)/t19-,20-,21+,22-,23+,27-,28-,31-,35-,36-,63?/m0/s1.
What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,34S)-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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide has a molecular weight of 901.01 g/mol, XLogP of -3.44, 7 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide is sourced from PubChem (CID 167687994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).