methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate

C108H139F4N23O25S — CID 167377677

About methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate

methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate (PubChem CID 167377677) has the molecular formula C108H139F4N23O25S and a molecular weight of 2267.49 g/mol. Its IUPAC name is methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate
• PubChem CID: 167377677
• Molecular Formula: C108H139F4N23O25S
• Molecular Weight: 2267.49 g/mol
• Exact Mass: 2266.00
• IUPAC Name: methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)C(=O)Nc2cc(F)cc(F)c2)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCNC(=O)C(=O)Nc2cc(F)cc(F)c2)C(=O)N[C@@H](Cc2cn(CC(=O)OC)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C108H139F4N23O25S/c1-12-14-24-83-97(148)123-74(35-56(3)4)94(145)129-81(92(143)118-50-88(114)139)54-161-55-89(140)121-77(37-59-28-30-68(136)31-29-59)104(155)130(8)58(7)91(142)125-79(47-87(113)138)106(157)134-34-20-27-84(134)98(149)128-80(49-117-101(152)103(154)120-67-44-64(111)41-65(112)45-67)96(147)126-76(36-57(5)6)107(158)135-52-69(137)46-86(135)99(150)124-75(38-60-48-116-72-23-18-16-21-70(60)72)95(146)122-73(32-33-115-100(151)102(153)119-66-42-62(109)40-63(110)43-66)93(144)127-78(105(156)132(10)85(25-15-13-2)108(159)131(83)9)39-61-51-133(53-90(141)160-11)82-26-19-17-22-71(61)82/h16-19,21-23,26,28-31,40-45,48,51,56-58,69,73-81,83-86,116,136-137H,12-15,20,24-25,27,32-39,46-47,49-50,52-55H2,1-11H3,(H2,113,138)(H2,114,139)(H,115,151)(H,117,152)(H,118,143)(H,119,153)(H,120,154)(H,121,140)(H,122,146)(H,123,148)(H,124,150)(H,125,142)(H,126,147)(H,127,144)(H,128,149)(H,129,145)/t58-,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,84-,85-,86-/m0/s1
• InChIKey: RUESDDSUVDXOHB-GNAVVHADSA-N
• XLogP: -0.00
• TPSA: 682.61 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.49
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate?

The IUPAC name of methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate (CID 167377677) is methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate?

The canonical SMILES for methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)C(=O)Nc2cc(F)cc(F)c2)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCNC(=O)C(=O)Nc2cc(F)cc(F)c2)C(=O)N[C@@H](Cc2cn(CC(=O)OC)c3ccccc23)C(=O)N1C.

What is the InChIKey of methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate?

The InChIKey is RUESDDSUVDXOHB-GNAVVHADSA-N. The full InChI is InChI=1S/C108H139F4N23O25S/c1-12-14-24-83-97(148)123-74(35-56(3)4)94(145)129-81(92(143)118-50-88(114)139)54-161-55-89(140)121-77(37-59-28-30-68(136)31-29-59)104(155)130(8)58(7)91(142)125-79(47-87(113)138)106(157)134-34-20-27-84(134)98(149)128-80(49-117-101(152)103(154)120-67-44-64(111)41-65(112)45-67)96(147)126-76(36-57(5)6)107(158)135-52-69(137)46-86(135)99(150)124-75(38-60-48-116-72-23-18-16-21-70(60)72)95(146)122-73(32-33-115-100(151)102(153)119-66-42-62(109)40-63(110)43-66)93(144)127-78(105(156)132(10)85(25-15-13-2)108(159)131(83)9)39-61-51-133(53-90(141)160-11)82-26-19-17-22-71(61)82/h16-19,21-23,26,28-31,40-45,48,51,56-58,69,73-81,83-86,116,136-137H,12-15,20,24-25,27,32-39,46-47,49-50,52-55H2,1-11H3,(H2,113,138)(H2,114,139)(H,115,151)(H,117,152)(H,118,143)(H,119,153)(H,120,154)(H,121,140)(H,122,146)(H,123,148)(H,124,150)(H,125,142)(H,126,147)(H,127,144)(H,128,149)(H,129,145)/t58-,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,84-,85-,86-/m0/s1.

What are the key properties of methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate?

methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate has a molecular weight of 2267.49 g/mol, XLogP of -0.00, 30 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-[2-[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]ethyl]-6-[[[2-(3,5-difluoroanilino)-2-oxoacetyl]amino]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate is sourced from PubChem (CID 167377677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).