4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid

C104H111FN18O22 — CID 170539706

IUPAC4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
SMILESCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3cccc(F)c23)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C104H111FN18O22/c1-7-13-77-94(132)113-54(3)90(128)112-55(4)91(129)116-80(42-58-22-28-61(29-23-58)63-34-38-66(39-35-63)104(144)145)96(134)119-82(44-68-48-108-75-18-11-9-15-71(68)75)98(136)117-78(40-59-24-30-64(31-25-59)102(140)141)93(131)111-51-86(125)123-52-69(106)45-84(123)99(137)121-89(53(2)72-49-109-76-19-12-16-73(105)88(72)76)100(138)120-83(46-87(126)127)101(139)122(6)56(5)92(130)110-50-85(124)114-79(41-57-20-26-60(27-21-57)62-32-36-65(37-33-62)103(142)143)95(133)118-81(97(135)115-77)43-67-47-107-74-17-10-8-14-70(67)74/h8-12,14-39,47-49,53-56,69,77-84,89,107-109H,7,13,40-46,50-52,106H2,1-6H3,(H,110,130)(H,111,131)(H,112,128)(H,113,132)(H,114,124)(H,115,135)(H,116,129)(H,117,136)(H,118,133)(H,119,134)(H,120,138)(H,121,137)(H,126,127)(H,140,141)(H,142,143)(H,144,145)/t53-,54+,55-,56+,69+,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1
InChIKeyYXRNREXDRBXUSK-TZLNOAQOSA-N
MW1984.13 g/mol
LogP4.20
Rot. Bonds21

About 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid

4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid (PubChem CID 170539706) has the molecular formula C104H111FN18O22 and a molecular weight of 1984.13 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
PubChem CID170539706
Molecular FormulaC104H111FN18O22
Molecular Weight1984.13 g/mol
Exact Mass1982.81
IUPAC Name4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
SMILESCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3cccc(F)c23)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C104H111FN18O22/c1-7-13-77-94(132)113-54(3)90(128)112-55(4)91(129)116-80(42-58-22-28-61(29-23-58)63-34-38-66(39-35-63)104(144)145)96(134)119-82(44-68-48-108-75-18-11-9-15-71(68)75)98(136)117-78(40-59-24-30-64(31-25-59)102(140)141)93(131)111-51-86(125)123-52-69(106)45-84(123)99(137)121-89(53(2)72-49-109-76-19-12-16-73(105)88(72)76)100(138)120-83(46-87(126)127)101(139)122(6)56(5)92(130)110-50-85(124)114-79(41-57-20-26-60(27-21-57)62-32-36-65(37-33-62)103(142)143)95(133)118-81(97(135)115-77)43-67-47-107-74-17-10-8-14-70(67)74/h8-12,14-39,47-49,53-56,69,77-84,89,107-109H,7,13,40-46,50-52,106H2,1-6H3,(H,110,130)(H,111,131)(H,112,128)(H,113,132)(H,114,124)(H,115,135)(H,116,129)(H,117,136)(H,118,133)(H,119,134)(H,120,138)(H,121,137)(H,126,127)(H,140,141)(H,142,143)(H,144,145)/t53-,54+,55-,56+,69+,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1
InChIKeyYXRNREXDRBXUSK-TZLNOAQOSA-N
XLogP4.20
TPSA612.41 Ų
H-Bond Donors20
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001984.13
LogP ≤ 54.20
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1019

Analyze 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid with MolForge

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Related Compounds

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CID 10723216
4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid
CID 162666906
(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
CID 70689371
GR 82334
CID 16130972
Men 10207
CID 25079030
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CID 9988264
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Ac-D-Phe(4-CO2H)-Met-Gly-Trp-Met-Asp-Phe-NH2
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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid (CID 170539706) is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid is CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3cccc(F)c23)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?
The InChIKey is YXRNREXDRBXUSK-TZLNOAQOSA-N. The full InChI is InChI=1S/C104H111FN18O22/c1-7-13-77-94(132)113-54(3)90(128)112-55(4)91(129)116-80(42-58-22-28-61(29-23-58)63-34-38-66(39-35-63)104(144)145)96(134)119-82(44-68-48-108-75-18-11-9-15-71(68)75)98(136)117-78(40-59-24-30-64(31-25-59)102(140)141)93(131)111-51-86(125)123-52-69(106)45-84(123)99(137)121-89(53(2)72-49-109-76-19-12-16-73(105)88(72)76)100(138)120-83(46-87(126)127)101(139)122(6)56(5)92(130)110-50-85(124)114-79(41-57-20-26-60(27-21-57)62-32-36-65(37-33-62)103(142)143)95(133)118-81(97(135)115-77)43-67-47-107-74-17-10-8-14-70(67)74/h8-12,14-39,47-49,53-56,69,77-84,89,107-109H,7,13,40-46,50-52,106H2,1-6H3,(H,110,130)(H,111,131)(H,112,128)(H,113,132)(H,114,124)(H,115,135)(H,116,129)(H,117,136)(H,118,133)(H,119,134)(H,120,138)(H,121,137)(H,126,127)(H,140,141)(H,142,143)(H,144,145)/t53-,54+,55-,56+,69+,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1.
What are the key properties of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid has a molecular weight of 1984.13 g/mol, XLogP of 4.20, 21 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid is sourced from PubChem (CID 170539706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).