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

C109H127FN18O23 — CID 170539675

IUPAC4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
SMILESC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCN)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(C3CCC(C(=O)O)CC3)cc2)C(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2cccc3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C
InChIInChI=1S/C109H127FN18O23/c1-59(77-15-9-13-70-12-7-8-14-78(70)77)94-105(144)124-88(53-93(132)133)106(145)127(3)60(2)95(134)115-55-91(130)117-84(47-62-16-23-66(24-17-62)68-29-33-72(34-30-68)108(148)149)99(138)122-86(49-65-41-44-113-45-42-65)101(140)125-89(58-129)103(142)119-81(40-43-111)98(137)118-80(39-22-61-10-5-4-6-11-61)97(136)121-85(48-63-18-25-67(26-19-63)69-31-35-73(36-32-69)109(150)151)100(139)123-87(50-74-54-114-82-51-75(110)37-38-79(74)82)102(141)120-83(46-64-20-27-71(28-21-64)107(146)147)96(135)116-56-92(131)128-57-76(112)52-90(128)104(143)126-94/h7-9,12-21,23-30,33-34,37-38,41-42,44-45,51,54,59-61,69,73,76,80-81,83-90,94,114,129H,4-6,10-11,22,31-32,35-36,39-40,43,46-50,52-53,55-58,111-112H2,1-3H3,(H,115,134)(H,116,135)(H,117,130)(H,118,137)(H,119,142)(H,120,141)(H,121,136)(H,122,138)(H,123,139)(H,124,144)(H,125,140)(H,126,143)(H,132,133)(H,146,147)(H,148,149)(H,150,151)/t59-,60+,69?,73?,76+,80-,81+,83-,84-,85-,86-,87-,88-,89-,90-,94-/m0/s1
InChIKeyWFBBATNJMQSKLN-MXLVBKOVSA-N
MW2076.32 g/mol
LogP3.64
Rot. Bonds25

About 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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 170539675) has the molecular formula C109H127FN18O23 and a molecular weight of 2076.32 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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 CID170539675
Molecular FormulaC109H127FN18O23
Molecular Weight2076.32 g/mol
Exact Mass2074.93
IUPAC Name4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
SMILESC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCN)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(C3CCC(C(=O)O)CC3)cc2)C(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2cccc3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C
InChIInChI=1S/C109H127FN18O23/c1-59(77-15-9-13-70-12-7-8-14-78(70)77)94-105(144)124-88(53-93(132)133)106(145)127(3)60(2)95(134)115-55-91(130)117-84(47-62-16-23-66(24-17-62)68-29-33-72(34-30-68)108(148)149)99(138)122-86(49-65-41-44-113-45-42-65)101(140)125-89(58-129)103(142)119-81(40-43-111)98(137)118-80(39-22-61-10-5-4-6-11-61)97(136)121-85(48-63-18-25-67(26-19-63)69-31-35-73(36-32-69)109(150)151)100(139)123-87(50-74-54-114-82-51-75(110)37-38-79(74)82)102(141)120-83(46-64-20-27-71(28-21-64)107(146)147)96(135)116-56-92(131)128-57-76(112)52-90(128)104(143)126-94/h7-9,12-21,23-30,33-34,37-38,41-42,44-45,51,54,59-61,69,73,76,80-81,83-90,94,114,129H,4-6,10-11,22,31-32,35-36,39-40,43,46-50,52-53,55-58,111-112H2,1-3H3,(H,115,134)(H,116,135)(H,117,130)(H,118,137)(H,119,142)(H,120,141)(H,121,136)(H,122,138)(H,123,139)(H,124,144)(H,125,140)(H,126,143)(H,132,133)(H,146,147)(H,148,149)(H,150,151)/t59-,60+,69?,73?,76+,80-,81+,83-,84-,85-,86-,87-,88-,89-,90-,94-/m0/s1
InChIKeyWFBBATNJMQSKLN-MXLVBKOVSA-N
XLogP3.64
TPSA639.97 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.32
LogP ≤ 53.64
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Analyze 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ac-DNal-DFpa-DTrp-Ser-Tyr-DArg-Leu-Arg-Pro-Gly-NH2
CID 44351316
Atratumycin
CID 146683158
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10723216
deamino-Phe(2,4-diF)-Trp-Ser-N(Me)Tyr-D-Lys(nicotinoyl)-Leu-Arg-D-Pro-NHEt
CID 44375082
deamino-Phe(4-F)-1Nal-Ser-Tyr-D-Trp-Leu-Arg-D-Pro-NHEt
CID 44375307
deamino-Phe(3-F)-Trp-Ser-N(Me)Tyr-D-Lys(nicotinoyl)-Leu-Arg-D-Pro-NHEt
CID 44375346
deamino-Phe(4-F)-1Nal-Ser-N(Me)Tyr-D-Trp-Leu-Arg-D-Pro-NHEt
CID 44375450
deamino-Phe(4-F)-Trp-Ser-N(Me)Tyr-D-Lys(nicotinoyl)-Leu-Arg-D-Pro-NHEt
CID 44375488
deamino-Phe(4-F)-Trp-Ser-Tyr-D-Lys(nicotinoyl)-Leu-Arg-D-Pro-NHEt
CID 44375540
deamino-Phe(4-F)-DL-1Nal-Ser-Tyr-D-Trp-Leu-Arg-D-Pro-NHEt
CID 44375740
H-Tyr-Val-Nle-Gly-Pro-D-Nal(2'')-Arg-Trp-Asp-Arg-Phe-Gly-NH2
CID 73351617
[125I-Tyr45]kisspeptin-15
CID 155817400

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-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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 170539675) is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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 C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCN)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(C3CCC(C(=O)O)CC3)cc2)C(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2cccc3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C.
What is the InChIKey of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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 WFBBATNJMQSKLN-MXLVBKOVSA-N. The full InChI is InChI=1S/C109H127FN18O23/c1-59(77-15-9-13-70-12-7-8-14-78(70)77)94-105(144)124-88(53-93(132)133)106(145)127(3)60(2)95(134)115-55-91(130)117-84(47-62-16-23-66(24-17-62)68-29-33-72(34-30-68)108(148)149)99(138)122-86(49-65-41-44-113-45-42-65)101(140)125-89(58-129)103(142)119-81(40-43-111)98(137)118-80(39-22-61-10-5-4-6-11-61)97(136)121-85(48-63-18-25-67(26-19-63)69-31-35-73(36-32-69)109(150)151)100(139)123-87(50-74-54-114-82-51-75(110)37-38-79(74)82)102(141)120-83(46-64-20-27-71(28-21-64)107(146)147)96(135)116-56-92(131)128-57-76(112)52-90(128)104(143)126-94/h7-9,12-21,23-30,33-34,37-38,41-42,44-45,51,54,59-61,69,73,76,80-81,83-90,94,114,129H,4-6,10-11,22,31-32,35-36,39-40,43,46-50,52-53,55-58,111-112H2,1-3H3,(H,115,134)(H,116,135)(H,117,130)(H,118,137)(H,119,142)(H,120,141)(H,121,136)(H,122,138)(H,123,139)(H,124,144)(H,125,140)(H,126,143)(H,132,133)(H,146,147)(H,148,149)(H,150,151)/t59-,60+,69?,73?,76+,80-,81+,83-,84-,85-,86-,87-,88-,89-,90-,94-/m0/s1.
What are the key properties of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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 2076.32 g/mol, XLogP of 3.64, 25 rotatable bonds, 20 hydrogen bond donors, and 22 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-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-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 170539675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).