2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid

C87H109N21O22S3 — CID 165365748

IUPAC2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid
SMILESCC(C)=CCO[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)c2csc(n2)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72-/m0/s1
InChIKeyDECBPJPIDHVROG-KWLYCNLSSA-N
MW1897.15 g/mol
LogP0.42
Rot. Bonds23

About 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid

2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid (PubChem CID 165365748) has the molecular formula C87H109N21O22S3 and a molecular weight of 1897.15 g/mol. Its IUPAC name is 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid
PubChem CID165365748
Molecular FormulaC87H109N21O22S3
Molecular Weight1897.15 g/mol
Exact Mass1895.72
IUPAC Name2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid
SMILESCC(C)=CCO[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)c2csc(n2)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72-/m0/s1
InChIKeyDECBPJPIDHVROG-KWLYCNLSSA-N
XLogP0.42
TPSA671.05 Ų
H-Bond Donors22
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.15
LogP ≤ 50.42
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid?
The IUPAC name of 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid (CID 165365748) is 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid.
What is the SMILES notation for 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid?
The canonical SMILES for 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid is CC(C)=CCO[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)c2csc(n2)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid?
The InChIKey is DECBPJPIDHVROG-KWLYCNLSSA-N. The full InChI is InChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72-/m0/s1.
What are the key properties of 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid?
2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid has a molecular weight of 1897.15 g/mol, XLogP of 0.42, 23 rotatable bonds, 22 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42S,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid is sourced from PubChem (CID 165365748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).