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

C107H119FN20O22 — CID 170539634

IUPAC4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)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](CCc2cncc(C#N)c2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C107H119FN20O22/c1-56(2)40-81-98(138)117-58(4)93(133)119-80(38-23-63-41-64(48-110)50-112-49-63)97(137)123-84(44-61-19-26-66(27-20-61)68-32-36-71(37-33-68)107(149)150)100(140)124-85(45-72-51-113-77-14-8-7-12-74(72)77)101(141)122-82(42-62-21-28-69(29-22-62)105(145)146)95(135)116-54-89(130)128-55-73(111)46-87(128)102(142)126-92(57(3)75-52-114-78-16-11-13-76(108)91(75)78)103(143)125-86(47-90(131)132)104(144)127(6)59(5)94(134)115-53-88(129)118-83(99(139)120-79(96(136)121-81)15-9-10-39-109)43-60-17-24-65(25-18-60)67-30-34-70(35-31-67)106(147)148/h7-8,11-14,16-22,24-37,41,49-52,56-59,73,79-87,92,113-114H,9-10,15,23,38-40,42-47,53-55,109,111H2,1-6H3,(H,115,134)(H,116,135)(H,117,138)(H,118,129)(H,119,133)(H,120,139)(H,121,136)(H,122,141)(H,123,137)(H,124,140)(H,125,143)(H,126,142)(H,131,132)(H,145,146)(H,147,148)(H,149,150)/t57-,58+,59+,73+,79-,80-,81-,82-,83-,84-,85-,86-,87-,92-/m0/s1
InChIKeySLWMIKKCBHDIER-OWDACGOFSA-N
MW2056.24 g/mol
LogP3.73
Rot. Bonds26

About 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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 170539634) has the molecular formula C107H119FN20O22 and a molecular weight of 2056.24 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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 CID170539634
Molecular FormulaC107H119FN20O22
Molecular Weight2056.24 g/mol
Exact Mass2054.88
IUPAC Name4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)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](CCc2cncc(C#N)c2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C107H119FN20O22/c1-56(2)40-81-98(138)117-58(4)93(133)119-80(38-23-63-41-64(48-110)50-112-49-63)97(137)123-84(44-61-19-26-66(27-20-61)68-32-36-71(37-33-68)107(149)150)100(140)124-85(45-72-51-113-77-14-8-7-12-74(72)77)101(141)122-82(42-62-21-28-69(29-22-62)105(145)146)95(135)116-54-89(130)128-55-73(111)46-87(128)102(142)126-92(57(3)75-52-114-78-16-11-13-76(108)91(75)78)103(143)125-86(47-90(131)132)104(144)127(6)59(5)94(134)115-53-88(129)118-83(99(139)120-79(96(136)121-81)15-9-10-39-109)43-60-17-24-65(25-18-60)67-30-34-70(35-31-67)106(147)148/h7-8,11-14,16-22,24-37,41,49-52,56-59,73,79-87,92,113-114H,9-10,15,23,38-40,42-47,53-55,109,111H2,1-6H3,(H,115,134)(H,116,135)(H,117,138)(H,118,129)(H,119,133)(H,120,139)(H,121,136)(H,122,141)(H,123,137)(H,124,140)(H,125,143)(H,126,142)(H,131,132)(H,145,146)(H,147,148)(H,149,150)/t57-,58+,59+,73+,79-,80-,81-,82-,83-,84-,85-,86-,87-,92-/m0/s1
InChIKeySLWMIKKCBHDIER-OWDACGOFSA-N
XLogP3.73
TPSA659.32 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002056.24
LogP ≤ 53.73
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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

Men 10376
CID 124003
US10723742, Example 224
CID 135339623
N-{(S)-1-[(S)-1-{1-[(S)-((S)-1-Carbamoyl-2-phenyl-ethyl)-methyl-carbamoyl]-2-carboxy-ethylcarbamoyl}-5-(3-o-tolyl-ureido)-pentylcarbamoyl]-2-1H-indol-3-yl-ethyl}-phthalamic acid
CID 9988264
H-Asp-Cys(1)-Phe-Trp-Lys-Phe(4-CO2H)-Cys(1)-Val-OH
CID 11995368
Ac-Phe(4-CO2H)-Met-Gly-Trp-Met-Asp-Phe-NH2
CID 14888705
Ac-D-Phe(4-CO2H)-Met-Gly-Trp-Met-Asp-Phe-NH2
CID 14888706
H-D-Tyr-Gly-Asp-Tyr-Nle-Gly-Trp-Nle-Asp-Bpa-OH
CID 16144750
H-D-Tyr-Gly-Asp-Tyr-Nle-Bpa-Trp-Nle-Asp-Bpa-OH
CID 16146266
H-D-Tyr-Gly-Asp-Tyr-Nle-Bpa-Trp-Nle-Asp-Phe-OH
CID 44307266
H-Asp-Tyr-D-Trp-Val-D-Trp-D-Trp-Tyr-OH
CID 44324613
H-Asp-Tyr-D-Trp-Val-D-Trp-D-Trp-Phe-OH
CID 44324711
US10723742, Example 222
CID 135339606

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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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 170539634) is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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 CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)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](CCc2cncc(C#N)c2)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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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 SLWMIKKCBHDIER-OWDACGOFSA-N. The full InChI is InChI=1S/C107H119FN20O22/c1-56(2)40-81-98(138)117-58(4)93(133)119-80(38-23-63-41-64(48-110)50-112-49-63)97(137)123-84(44-61-19-26-66(27-20-61)68-32-36-71(37-33-68)107(149)150)100(140)124-85(45-72-51-113-77-14-8-7-12-74(72)77)101(141)122-82(42-62-21-28-69(29-22-62)105(145)146)95(135)116-54-89(130)128-55-73(111)46-87(128)102(142)126-92(57(3)75-52-114-78-16-11-13-76(108)91(75)78)103(143)125-86(47-90(131)132)104(144)127(6)59(5)94(134)115-53-88(129)118-83(99(139)120-79(96(136)121-81)15-9-10-39-109)43-60-17-24-65(25-18-60)67-30-34-70(35-31-67)106(147)148/h7-8,11-14,16-22,24-37,41,49-52,56-59,73,79-87,92,113-114H,9-10,15,23,38-40,42-47,53-55,109,111H2,1-6H3,(H,115,134)(H,116,135)(H,117,138)(H,118,129)(H,119,133)(H,120,139)(H,121,136)(H,122,141)(H,123,137)(H,124,140)(H,125,143)(H,126,142)(H,131,132)(H,145,146)(H,147,148)(H,149,150)/t57-,58+,59+,73+,79-,80-,81-,82-,83-,84-,85-,86-,87-,92-/m0/s1.
What are the key properties of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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 2056.24 g/mol, XLogP of 3.73, 26 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-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-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 170539634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).