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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid

C105H135F2N23O21S3 — CID 167328126

IUPAC2-[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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid
SMILESCCCC[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](CNc2nc3c(F)cccc3s2)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](CCNc2nc3c(F)cccc3s2)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
InChIInChI=1S/C105H135F2N23O21S3/c1-11-13-27-78-96(144)116-69(40-55(3)4)93(141)122-76(91(139)112-49-85(109)134)53-152-54-86(135)114-72(42-58-33-35-61(131)36-34-58)99(147)125(8)57(7)90(138)118-74(46-84(108)133)101(149)129-39-21-30-79(129)97(145)121-75(48-113-105-124-89-66(107)25-20-32-83(89)154-105)95(143)119-71(41-56(5)6)102(150)130-51-62(132)45-81(130)98(146)117-70(43-59-47-111-67-26-17-15-22-63(59)67)94(142)115-68(37-38-110-104-123-88-65(106)24-19-31-82(88)153-104)92(140)120-73(100(148)127(10)80(28-14-12-2)103(151)126(78)9)44-60-50-128(52-87(136)137)77-29-18-16-23-64(60)77/h15-20,22-26,29,31-36,47,50,55-57,62,68-76,78-81,111,131-132H,11-14,21,27-28,30,37-46,48-49,51-54H2,1-10H3,(H2,108,133)(H2,109,134)(H,110,123)(H,112,139)(H,113,124)(H,114,135)(H,115,142)(H,116,144)(H,117,146)(H,118,138)(H,119,143)(H,120,140)(H,121,145)(H,122,141)(H,136,137)/t57-,62+,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-,80-,81-/m0/s1
InChIKeyBGDRLODXUPLPCZ-VPHRPYHISA-N
MW2189.57 g/mol
LogP3.57
Rot. Bonds30

About 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid

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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid (PubChem CID 167328126) has the molecular formula C105H135F2N23O21S3 and a molecular weight of 2189.57 g/mol. Its IUPAC name is 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid.

Molecular Properties

Compound Name2-[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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid
PubChem CID167328126
Molecular FormulaC105H135F2N23O21S3
Molecular Weight2189.57 g/mol
Exact Mass2187.93
IUPAC Name2-[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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid
SMILESCCCC[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](CNc2nc3c(F)cccc3s2)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](CCNc2nc3c(F)cccc3s2)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
InChIInChI=1S/C105H135F2N23O21S3/c1-11-13-27-78-96(144)116-69(40-55(3)4)93(141)122-76(91(139)112-49-85(109)134)53-152-54-86(135)114-72(42-58-33-35-61(131)36-34-58)99(147)125(8)57(7)90(138)118-74(46-84(108)133)101(149)129-39-21-30-79(129)97(145)121-75(48-113-105-124-89-66(107)25-20-32-83(89)154-105)95(143)119-71(41-56(5)6)102(150)130-51-62(132)45-81(130)98(146)117-70(43-59-47-111-67-26-17-15-22-63(59)67)94(142)115-68(37-38-110-104-123-88-65(106)24-19-31-82(88)153-104)92(140)120-73(100(148)127(10)80(28-14-12-2)103(151)126(78)9)44-60-50-128(52-87(136)137)77-29-18-16-23-64(60)77/h15-20,22-26,29,31-36,47,50,55-57,62,68-76,78-81,111,131-132H,11-14,21,27-28,30,37-46,48-49,51-54H2,1-10H3,(H2,108,133)(H2,109,134)(H,110,123)(H,112,139)(H,113,124)(H,114,135)(H,115,142)(H,116,144)(H,117,146)(H,118,138)(H,119,143)(H,120,140)(H,121,145)(H,122,141)(H,136,137)/t57-,62+,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-,80-,81-/m0/s1
InChIKeyBGDRLODXUPLPCZ-VPHRPYHISA-N
XLogP3.57
TPSA627.05 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002189.57
LogP ≤ 53.57
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

Analyze 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid?
The IUPAC name of 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid (CID 167328126) is 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid.
What is the SMILES notation for 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid?
The canonical SMILES for 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid 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](CNc2nc3c(F)cccc3s2)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](CCNc2nc3c(F)cccc3s2)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.
What is the InChIKey of 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid?
The InChIKey is BGDRLODXUPLPCZ-VPHRPYHISA-N. The full InChI is InChI=1S/C105H135F2N23O21S3/c1-11-13-27-78-96(144)116-69(40-55(3)4)93(141)122-76(91(139)112-49-85(109)134)53-152-54-86(135)114-72(42-58-33-35-61(131)36-34-58)99(147)125(8)57(7)90(138)118-74(46-84(108)133)101(149)129-39-21-30-79(129)97(145)121-75(48-113-105-124-89-66(107)25-20-32-83(89)154-105)95(143)119-71(41-56(5)6)102(150)130-51-62(132)45-81(130)98(146)117-70(43-59-47-111-67-26-17-15-22-63(59)67)94(142)115-68(37-38-110-104-123-88-65(106)24-19-31-82(88)153-104)92(140)120-73(100(148)127(10)80(28-14-12-2)103(151)126(78)9)44-60-50-128(52-87(136)137)77-29-18-16-23-64(60)77/h15-20,22-26,29,31-36,47,50,55-57,62,68-76,78-81,111,131-132H,11-14,21,27-28,30,37-46,48-49,51-54H2,1-10H3,(H2,108,133)(H2,109,134)(H,110,123)(H,112,139)(H,113,124)(H,114,135)(H,115,142)(H,116,144)(H,117,146)(H,118,138)(H,119,143)(H,120,140)(H,121,145)(H,122,141)(H,136,137)/t57-,62+,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-,80-,81-/m0/s1.
What are the key properties of 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid?
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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid has a molecular weight of 2189.57 g/mol, XLogP of 3.57, 30 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]-6-[[(4-fluoro-1,3-benzothiazol-2-yl)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]acetic acid is sourced from PubChem (CID 167328126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).