2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid

C93H126N20O22S2 — CID 146841841

About 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid

2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid (PubChem CID 146841841) has the molecular formula C93H126N20O22S2 and a molecular weight of 1940.28 g/mol. Its IUPAC name is 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid
• PubChem CID: 146841841
• Molecular Formula: C93H126N20O22S2
• Molecular Weight: 1940.28 g/mol
• Exact Mass: 1938.88
• IUPAC Name: 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCCC2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CCC=N2)C(=O)N[C@@H](CCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
• InChI: InChI=1S/C93H126N20O22S2/c1-5-7-25-70-85(127)105-65(44-78(118)119)84(126)108-69(80(122)99-47-76(96)116)50-136-51-77(117)100-66(39-52-30-32-56(114)33-31-52)91(133)111-37-14-13-27-71(111)87(129)107-68(45-79(120)121)92(134)112-38-18-28-72(112)86(128)104-64(42-55-19-17-36-97-55)83(125)102-62(24-16-35-95)90(132)113-48-57(115)43-74(113)88(130)103-63(40-53-46-98-60-22-11-9-20-58(53)60)82(124)101-61(23-15-34-94)81(123)106-67(41-54-49-137-75-29-12-10-21-59(54)75)89(131)110(4)73(26-8-6-2)93(135)109(70)3/h9-12,19-22,29-33,36,46,49,57,61-74,98,114-115H,5-8,13-18,23-28,34-35,37-45,47-48,50-51,94-95H2,1-4H3,(H2,96,116)(H,99,122)(H,100,117)(H,101,124)(H,102,125)(H,103,130)(H,104,128)(H,105,127)(H,106,123)(H,107,129)(H,108,126)(H,118,119)(H,120,121)/t57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71?,72+,73+,74+/m1/s1
• InChIKey: SGHICEFWTXQPLR-IKJQVWHTSA-N
• XLogP: -0.63
• TPSA: 630.89 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.28
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid?

The IUPAC name of 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid (CID 146841841) is 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid.

What is the SMILES notation for 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid?

The canonical SMILES for 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCCC2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CCC=N2)C(=O)N[C@@H](CCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid?

The InChIKey is SGHICEFWTXQPLR-IKJQVWHTSA-N. The full InChI is InChI=1S/C93H126N20O22S2/c1-5-7-25-70-85(127)105-65(44-78(118)119)84(126)108-69(80(122)99-47-76(96)116)50-136-51-77(117)100-66(39-52-30-32-56(114)33-31-52)91(133)111-37-14-13-27-71(111)87(129)107-68(45-79(120)121)92(134)112-38-18-28-72(112)86(128)104-64(42-55-19-17-36-97-55)83(125)102-62(24-16-35-95)90(132)113-48-57(115)43-74(113)88(130)103-63(40-53-46-98-60-22-11-9-20-58(53)60)82(124)101-61(23-15-34-94)81(123)106-67(41-54-49-137-75-29-12-10-21-59(54)75)89(131)110(4)73(26-8-6-2)93(135)109(70)3/h9-12,19-22,29-33,36,46,49,57,61-74,98,114-115H,5-8,13-18,23-28,34-35,37-45,47-48,50-51,94-95H2,1-4H3,(H2,96,116)(H,99,122)(H,100,117)(H,101,124)(H,102,125)(H,103,130)(H,104,128)(H,105,127)(H,106,123)(H,107,129)(H,108,126)(H,118,119)(H,120,121)/t57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71?,72+,73+,74+/m1/s1.

What are the key properties of 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid?

2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid has a molecular weight of 1940.28 g/mol, XLogP of -0.63, 27 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16,28-bis(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-5-ylmethyl)-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-40-yl]acetic acid is sourced from PubChem (CID 146841841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).