2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid

C93H120FN17O18S — CID 163591882

About 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid

2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid (PubChem CID 163591882) has the molecular formula C93H120FN17O18S and a molecular weight of 1815.15 g/mol. Its IUPAC name is 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid
• PubChem CID: 163591882
• Molecular Formula: C93H120FN17O18S
• Molecular Weight: 1815.15 g/mol
• Exact Mass: 1813.87
• IUPAC Name: 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-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@@]2(C[C@H]2c2ccccc2)C(=O)N[C@@H](CCN)C(=O)N2CCC[C@@H]2C(=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)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C93H120FN17O18S/c1-9-10-27-74-90(127)111-41-20-29-73(111)86(123)103-69(47-78(115)116)84(121)106-79(54(4)5)91(128)109(8)93(48-63(93)58-23-15-12-16-24-58)92(129)105-65(38-39-95)88(125)110-40-19-28-72(110)85(122)102-68(46-59-49-97-64-26-18-17-25-62(59)64)83(120)101-67(43-57-32-36-61(112)37-33-57)82(119)100-66(42-53(2)3)81(118)104-71(80(117)98-50-76(96)113)51-130-52-77(114)99-70(44-56-30-34-60(94)35-31-56)87(124)108(7)75(89(126)107(74)6)45-55-21-13-11-14-22-55/h11-18,21-26,30-37,49,53-54,63,65-75,79,97,112H,9-10,19-20,27-29,38-48,50-52,95H2,1-8H3,(H2,96,113)(H,98,117)(H,99,114)(H,100,119)(H,101,120)(H,102,122)(H,103,123)(H,104,118)(H,105,129)(H,106,121)(H,115,116)/t63-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,79-,93+/m0/s1
• InChIKey: GQEGZHGTTQQHSL-BSXUXXEXSA-N
• XLogP: 2.25
• TPSA: 505.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.15
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid?

The IUPAC name of 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid (CID 163591882) is 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid.

What is the SMILES notation for 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid?

The canonical SMILES for 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-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@@]2(C[C@H]2c2ccccc2)C(=O)N[C@@H](CCN)C(=O)N2CCC[C@@H]2C(=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)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid?

The InChIKey is GQEGZHGTTQQHSL-BSXUXXEXSA-N. The full InChI is InChI=1S/C93H120FN17O18S/c1-9-10-27-74-90(127)111-41-20-29-73(111)86(123)103-69(47-78(115)116)84(121)106-79(54(4)5)91(128)109(8)93(48-63(93)58-23-15-12-16-24-58)92(129)105-65(38-39-95)88(125)110-40-19-28-72(110)85(122)102-68(46-59-49-97-64-26-18-17-25-62(59)64)83(120)101-67(43-57-32-36-61(112)37-33-57)82(119)100-66(42-53(2)3)81(118)104-71(80(117)98-50-76(96)113)51-130-52-77(114)99-70(44-56-30-34-60(94)35-31-56)87(124)108(7)75(89(126)107(74)6)45-55-21-13-11-14-22-55/h11-18,21-26,30-37,49,53-54,63,65-75,79,97,112H,9-10,19-20,27-29,38-48,50-52,95H2,1-8H3,(H2,96,113)(H,98,117)(H,99,114)(H,100,119)(H,101,120)(H,102,122)(H,103,123)(H,104,118)(H,105,129)(H,106,121)(H,115,116)/t63-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,79-,93+/m0/s1.

What are the key properties of 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid?

2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid has a molecular weight of 1815.15 g/mol, XLogP of 2.25, 22 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2'S,3S,6R,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-2'-phenyl-9-propan-2-ylspiro[31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-6,1'-cyclopropane]-12-yl]acetic acid is sourced from PubChem (CID 163591882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).