2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid

C94H125F2N17O19S — CID 146239524

About 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid

2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid (PubChem CID 146239524) has the molecular formula C94H125F2N17O19S and a molecular weight of 1867.20 g/mol. Its IUPAC name is 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid
• PubChem CID: 146239524
• Molecular Formula: C94H125F2N17O19S
• Molecular Weight: 1867.20 g/mol
• Exact Mass: 1865.90
• IUPAC Name: 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid
• SMILES: CCCC[C@H]1C(O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)CN[C@@H](CCCN)C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C94H125F2N17O19S/c1-9-10-28-74-93(131)112-37-20-29-73(112)88(126)106-70(46-81(119)120)87(125)108-82(54(4)5)94(132)110(7)75(42-55-21-13-11-14-22-55)78(116)48-100-66(27-19-36-97)91(129)113-50-61(115)45-76(113)89(127)105-69(44-59-47-99-65-26-18-17-25-62(59)65)86(124)104-68(40-57-30-33-60(114)34-31-57)85(123)103-67(38-53(2)3)84(122)107-72(83(121)101-49-79(98)117)51-133-52-80(118)102-71(41-58-32-35-63(95)64(96)39-58)90(128)111(8)77(92(130)109(74)6)43-56-23-15-12-16-24-56/h11-18,21-26,30-35,39,47,53-54,61,66-77,82,93,99-100,114-115,131H,9-10,19-20,27-29,36-38,40-46,48-52,97H2,1-8H3,(H2,98,117)(H,101,121)(H,102,118)(H,103,123)(H,104,124)(H,105,127)(H,106,126)(H,107,122)(H,108,125)(H,119,120)/t61-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75-,76?,77+,82+,93?/m1/s1
• InChIKey: HHFKCLNTVWBQPU-VHSTYTRBSA-N
• XLogP: 1.27
• TPSA: 529.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.20
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid?

The IUPAC name of 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid (CID 146239524) is 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid.

What is the SMILES notation for 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid?

The canonical SMILES for 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid is CCCC[C@H]1C(O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)CN[C@@H](CCCN)C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid?

The InChIKey is HHFKCLNTVWBQPU-VHSTYTRBSA-N. The full InChI is InChI=1S/C94H125F2N17O19S/c1-9-10-28-74-93(131)112-37-20-29-73(112)88(126)106-70(46-81(119)120)87(125)108-82(54(4)5)94(132)110(7)75(42-55-21-13-11-14-22-55)78(116)48-100-66(27-19-36-97)91(129)113-50-61(115)45-76(113)89(127)105-69(44-59-47-99-65-26-18-17-25-62(59)65)86(124)104-68(40-57-30-33-60(114)34-31-57)85(123)103-67(38-53(2)3)84(122)107-72(83(121)101-49-79(98)117)51-133-52-80(118)102-71(41-58-32-35-63(95)64(96)39-58)90(128)111(8)77(92(130)109(74)6)43-56-23-15-12-16-24-56/h11-18,21-26,30-35,39,47,53-54,61,66-77,82,93,99-100,114-115,131H,9-10,19-20,27-29,36-38,40-46,48-52,97H2,1-8H3,(H2,98,117)(H,101,121)(H,102,118)(H,103,123)(H,104,124)(H,105,127)(H,106,126)(H,107,122)(H,108,125)(H,119,120)/t61-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75-,76?,77+,82+,93?/m1/s1.

What are the key properties of 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid?

2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid has a molecular weight of 1867.20 g/mol, XLogP of 1.27, 24 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,7R,10S,13S,16R,22S,25S,28S,34R,37S,40S,43S,48R)-34-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-7,25-dibenzyl-22-butyl-28-[(3,4-difluorophenyl)methyl]-21,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-8,23,26-trimethyl-37-(2-methylpropyl)-2,6,9,12,15,24,27,30,36,39,42,45-dodecaoxo-10-propan-2-yl-32-thia-1,4,8,11,14,20,23,26,29,35,38,41,44-tridecazatricyclo[44.3.0.016,20]nonatetracontan-13-yl]acetic acid is sourced from PubChem (CID 146239524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).