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

C89H121FN18O19S — CID 130415804

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

2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (PubChem CID 130415804) has the molecular formula C89H121FN18O19S and a molecular weight of 1798.12 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• PubChem CID: 130415804
• Molecular Formula: C89H121FN18O19S
• Molecular Weight: 1798.12 g/mol
• Exact Mass: 1796.88
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N[C@@H](CCC(N)=O)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](CCCN)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)N(C)[C@@H](CCCC)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C89H121FN18O19S/c1-8-10-25-67-82(120)98-61(37-38-72(92)110)86(124)107-40-18-27-68(107)83(121)100-63(45-55-47-94-59-23-16-15-22-58(55)59)80(118)99-62(42-54-31-35-57(109)36-32-54)79(117)97-60(24-17-39-91)78(116)102-66(77(115)95-48-73(93)111)49-128-50-74(112)96-65(43-53-29-33-56(90)34-30-53)85(123)106(7)71(44-52-20-13-12-14-21-52)87(125)105(6)70(26-11-9-2)88(126)108-41-19-28-69(108)84(122)101-64(46-75(113)114)81(119)103-76(51(3)4)89(127)104(67)5/h12-16,20-23,29-36,47,51,60-71,76,94,109H,8-11,17-19,24-28,37-46,48-50,91H2,1-7H3,(H2,92,110)(H2,93,111)(H,95,115)(H,96,112)(H,97,117)(H,98,120)(H,99,118)(H,100,121)(H,101,122)(H,102,116)(H,103,119)(H,113,114)/t60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,76-/m0/s1
• InChIKey: BXLBQGIMBXXTQI-JLKYFOLJSA-N
• XLogP: 0.49
• TPSA: 548.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.12
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (CID 130415804) is 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is CCCC[C@H]1C(=O)N[C@@H](CCC(N)=O)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](CCCN)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)N(C)[C@@H](CCCC)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1C.

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

The InChIKey is BXLBQGIMBXXTQI-JLKYFOLJSA-N. The full InChI is InChI=1S/C89H121FN18O19S/c1-8-10-25-67-82(120)98-61(37-38-72(92)110)86(124)107-40-18-27-68(107)83(121)100-63(45-55-47-94-59-23-16-15-22-58(55)59)80(118)99-62(42-54-31-35-57(109)36-32-54)79(117)97-60(24-17-39-91)78(116)102-66(77(115)95-48-73(93)111)49-128-50-74(112)96-65(43-53-29-33-56(90)34-30-53)85(123)106(7)71(44-52-20-13-12-14-21-52)87(125)105(6)70(26-11-9-2)88(126)108-41-19-28-69(108)84(122)101-64(46-75(113)114)81(119)103-76(51(3)4)89(127)104(67)5/h12-16,20-23,29-36,47,51,60-71,76,94,109H,8-11,17-19,24-28,37-46,48-50,91H2,1-7H3,(H2,92,110)(H2,93,111)(H,95,115)(H,96,112)(H,97,117)(H,98,120)(H,99,118)(H,100,121)(H,101,122)(H,102,116)(H,103,119)(H,113,114)/t60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,76-/m0/s1.

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

2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid has a molecular weight of 1798.12 g/mol, XLogP of 0.49, 26 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-36-(3-aminopropyl)-24-benzyl-6,21-dibutyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is sourced from PubChem (CID 130415804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).