2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid

C87H120N20O21S — CID 146239271

About 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid

2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid (PubChem CID 146239271) has the molecular formula C87H120N20O21S and a molecular weight of 1814.10 g/mol. Its IUPAC name is 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid
• PubChem CID: 146239271
• Molecular Formula: C87H120N20O21S
• Molecular Weight: 1814.10 g/mol
• Exact Mass: 1812.87
• IUPAC Name: 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CC(C)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C87H120N20O21S/c1-7-9-22-65-79(120)94-48(4)74(115)102-64(75(116)93-42-71(90)111)45-129-46-72(112)95-59(35-49-26-28-52(109)29-27-49)85(126)105-32-16-15-24-66(105)80(121)99-61(38-73(113)114)86(127)106-33-17-25-67(106)81(122)100-62(39-88)77(118)96-57(30-31-70(89)110)84(125)107-43-47(3)34-69(107)82(123)97-58(36-50-40-91-55-20-13-11-18-53(50)55)76(117)101-63(44-108)78(119)98-60(37-51-41-92-56-21-14-12-19-54(51)56)83(124)104(6)68(23-10-8-2)87(128)103(65)5/h11-14,18-21,26-29,40-41,47-48,57-69,91-92,108-109H,7-10,15-17,22-25,30-39,42-46,88H2,1-6H3,(H2,89,110)(H2,90,111)(H,93,116)(H,94,120)(H,95,112)(H,96,118)(H,97,123)(H,98,119)(H,99,121)(H,100,122)(H,101,117)(H,102,115)(H,113,114)/t47?,48-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
• InChIKey: ZJVWVHOZBHIHDY-MFRXYMBNSA-N
• XLogP: -2.55
• TPSA: 614.09 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.10
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid?

The IUPAC name of 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid (CID 146239271) is 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid.

What is the SMILES notation for 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid?

The canonical SMILES for 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CC(C)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid?

The InChIKey is ZJVWVHOZBHIHDY-MFRXYMBNSA-N. The full InChI is InChI=1S/C87H120N20O21S/c1-7-9-22-65-79(120)94-48(4)74(115)102-64(75(116)93-42-71(90)111)45-129-46-72(112)95-59(35-49-26-28-52(109)29-27-49)85(126)105-32-16-15-24-66(105)80(121)99-61(38-73(113)114)86(127)106-33-17-25-67(106)81(122)100-62(39-88)77(118)96-57(30-31-70(89)110)84(125)107-43-47(3)34-69(107)82(123)97-58(36-50-40-91-55-20-13-11-18-53(50)55)76(117)101-63(44-108)78(119)98-60(37-51-41-92-56-21-14-12-19-54(51)56)83(124)104(6)68(23-10-8-2)87(128)103(65)5/h11-14,18-21,26-29,40-41,47-48,57-69,91-92,108-109H,7-10,15-17,22-25,30-39,42-46,88H2,1-6H3,(H2,89,110)(H2,90,111)(H,93,116)(H,94,120)(H,95,112)(H,96,118)(H,97,123)(H,98,119)(H,99,121)(H,100,122)(H,101,117)(H,102,115)(H,113,114)/t47?,48-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1.

What are the key properties of 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid?

2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid has a molecular weight of 1814.10 g/mol, XLogP of -2.55, 22 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-20,33,36,40-tetramethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid is sourced from PubChem (CID 146239271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).