4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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

C108H125FN20O23 — CID 170539668

IUPAC4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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
SMILESCC(=O)NCCOc1ccc(C[C@@H]2NC(=O)[C@H](CCC3CCCCC3)NC(=O)[C@@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ncccc34)NC(=O)[C@H](Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c3cccc4ccccc34)NC(=O)[C@@H]3C[C@@H](N)CN3C(=O)CNC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC2=O)cc1
InChIInChI=1S/C108H125FN20O23/c1-58(75-17-10-15-67-14-8-9-16-76(67)75)93-105(146)125-87(51-92(134)135)106(147)128(4)59(2)95(136)116-54-90(132)118-83(45-62-19-26-65(27-20-62)66-30-32-69(33-31-66)108(150)151)99(140)123-86(48-71-53-115-94-78(71)18-11-41-113-94)102(143)126-88(57-130)103(144)120-80(39-40-110)98(139)119-79(38-25-61-12-6-5-7-13-61)97(138)122-84(46-64-23-35-74(36-24-64)152-43-42-112-60(3)131)100(141)124-85(47-70-52-114-81-49-72(109)34-37-77(70)81)101(142)121-82(44-63-21-28-68(29-22-63)107(148)149)96(137)117-55-91(133)129-56-73(111)50-89(129)104(145)127-93/h8-11,14-24,26-37,41,49,52-53,58-59,61,73,79-80,82-89,93,114,130H,5-7,12-13,25,38-40,42-48,50-51,54-57,110-111H2,1-4H3,(H,112,131)(H,113,115)(H,116,136)(H,117,137)(H,118,132)(H,119,139)(H,120,144)(H,121,142)(H,122,138)(H,123,140)(H,124,141)(H,125,146)(H,126,143)(H,127,145)(H,134,135)(H,148,149)(H,150,151)/t58-,59+,73+,79-,80+,82-,83-,84-,85-,86-,87-,88-,89-,93-/m0/s1
InChIKeyCBRJBLYFDYKUEX-RXMOBHJWSA-N
MW2090.30 g/mol
LogP2.28
Rot. Bonds27

About 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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 170539668) has the molecular formula C108H125FN20O23 and a molecular weight of 2090.30 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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 CID170539668
Molecular FormulaC108H125FN20O23
Molecular Weight2090.30 g/mol
Exact Mass2088.92
IUPAC Name4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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
SMILESCC(=O)NCCOc1ccc(C[C@@H]2NC(=O)[C@H](CCC3CCCCC3)NC(=O)[C@@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ncccc34)NC(=O)[C@H](Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c3cccc4ccccc34)NC(=O)[C@@H]3C[C@@H](N)CN3C(=O)CNC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC2=O)cc1
InChIInChI=1S/C108H125FN20O23/c1-58(75-17-10-15-67-14-8-9-16-76(67)75)93-105(146)125-87(51-92(134)135)106(147)128(4)59(2)95(136)116-54-90(132)118-83(45-62-19-26-65(27-20-62)66-30-32-69(33-31-66)108(150)151)99(140)123-86(48-71-53-115-94-78(71)18-11-41-113-94)102(143)126-88(57-130)103(144)120-80(39-40-110)98(139)119-79(38-25-61-12-6-5-7-13-61)97(138)122-84(46-64-23-35-74(36-24-64)152-43-42-112-60(3)131)100(141)124-85(47-70-52-114-81-49-72(109)34-37-77(70)81)101(142)121-82(44-63-21-28-68(29-22-63)107(148)149)96(137)117-55-91(133)129-56-73(111)50-89(129)104(145)127-93/h8-11,14-24,26-37,41,49,52-53,58-59,61,73,79-80,82-89,93,114,130H,5-7,12-13,25,38-40,42-48,50-51,54-57,110-111H2,1-4H3,(H,112,131)(H,113,115)(H,116,136)(H,117,137)(H,118,132)(H,119,139)(H,120,144)(H,121,142)(H,122,138)(H,123,140)(H,124,141)(H,125,146)(H,126,143)(H,127,145)(H,134,135)(H,148,149)(H,150,151)/t58-,59+,73+,79-,80+,82-,83-,84-,85-,86-,87-,88-,89-,93-/m0/s1
InChIKeyCBRJBLYFDYKUEX-RXMOBHJWSA-N
XLogP2.28
TPSA656.79 Ų
H-Bond Donors21
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002090.30
LogP ≤ 52.28
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1023

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)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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

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Related Compounds

CID 137635047
CID 137635047
CID 137647238
CID 137647238
CID 137661214
CID 137661214
(S)-2-[(R)-2-{(R)-3-Benzyloxy-2-[(R)-2-[(R)-2-benzyloxycarbonylamino-3-(1H-imidazol-4-yl)-propionylamino]-3-(4-benzyloxy-phenyl)-propionylamino]-propionylamino}-3-(1H-indol-3-yl)-propionylamino]-propionic acid
CID 44303104
CID 145979055
CID 145979055
CID 145979356
CID 145979356
CID 145979450
CID 145979450
CID 145981006
CID 145981006
CID 145988245
CID 145988245
CID 145989624
CID 145989624
CID 145989690
CID 145989690
CID 145990393
CID 145990393

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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 170539668) is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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 CC(=O)NCCOc1ccc(C[C@@H]2NC(=O)[C@H](CCC3CCCCC3)NC(=O)[C@@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ncccc34)NC(=O)[C@H](Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c3cccc4ccccc34)NC(=O)[C@@H]3C[C@@H](N)CN3C(=O)CNC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC2=O)cc1.
What is the InChIKey of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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 CBRJBLYFDYKUEX-RXMOBHJWSA-N. The full InChI is InChI=1S/C108H125FN20O23/c1-58(75-17-10-15-67-14-8-9-16-76(67)75)93-105(146)125-87(51-92(134)135)106(147)128(4)59(2)95(136)116-54-90(132)118-83(45-62-19-26-65(27-20-62)66-30-32-69(33-31-66)108(150)151)99(140)123-86(48-71-53-115-94-78(71)18-11-41-113-94)102(143)126-88(57-130)103(144)120-80(39-40-110)98(139)119-79(38-25-61-12-6-5-7-13-61)97(138)122-84(46-64-23-35-74(36-24-64)152-43-42-112-60(3)131)100(141)124-85(47-70-52-114-81-49-72(109)34-37-77(70)81)101(142)121-82(44-63-21-28-68(29-22-63)107(148)149)96(137)117-55-91(133)129-56-73(111)50-89(129)104(145)127-93/h8-11,14-24,26-37,41,49,52-53,58-59,61,73,79-80,82-89,93,114,130H,5-7,12-13,25,38-40,42-48,50-51,54-57,110-111H2,1-4H3,(H,112,131)(H,113,115)(H,116,136)(H,117,137)(H,118,132)(H,119,139)(H,120,144)(H,121,142)(H,122,138)(H,123,140)(H,124,141)(H,125,146)(H,126,143)(H,127,145)(H,134,135)(H,148,149)(H,150,151)/t58-,59+,73+,79-,80+,82-,83-,84-,85-,86-,87-,88-,89-,93-/m0/s1.
What are the key properties of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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 2090.30 g/mol, XLogP of 2.28, 27 rotatable bonds, 21 hydrogen bond donors, and 23 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)-12-[[4-(2-acetamidoethoxy)phenyl]methyl]-44-amino-18-(2-aminoethyl)-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-(1H-pyrrolo[2,3-b]pyridin-3-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 170539668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).