2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid

C93H125N21O22S2 — CID 147611991

About 2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid

2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid (PubChem CID 147611991) has the molecular formula C93H125N21O22S2 and a molecular weight of 1953.28 g/mol. Its IUPAC name is 2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid
• PubChem CID: 147611991
• Molecular Formula: C93H125N21O22S2
• Molecular Weight: 1953.28 g/mol
• Exact Mass: 1951.87
• IUPAC Name: 2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-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](Cc2c[nH]cn2)C(=O)NC2(CC2CCN)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/C93H125N21O22S2/c1-5-7-21-69-84(128)105-64(40-77(119)120)82(126)108-68(79(123)99-45-75(96)117)48-137-49-76(118)101-65(35-51-26-28-56(115)29-27-51)89(133)112-33-14-13-23-70(112)86(130)107-67(41-78(121)122)90(134)113-34-16-24-71(113)85(129)104-63(38-55-44-97-50-100-55)83(127)109-93(42-54(93)30-32-95)92(136)114-46-57(116)39-73(114)87(131)103-62(36-52-43-98-60-19-11-9-17-58(52)60)81(125)102-61(20-15-31-94)80(124)106-66(37-53-47-138-74-25-12-10-18-59(53)74)88(132)111(4)72(22-8-6-2)91(135)110(69)3/h9-12,17-19,25-29,43-44,47,50,54,57,61-73,98,115-116H,5-8,13-16,20-24,30-42,45-46,48-49,94-95H2,1-4H3,(H2,96,117)(H,97,100)(H,99,123)(H,101,118)(H,102,125)(H,103,131)(H,104,129)(H,105,128)(H,106,124)(H,107,130)(H,108,126)(H,109,127)(H,119,120)(H,121,122)/t54?,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70?,71+,72+,73+,93?/m1/s1
• InChIKey: GCEJMVZVZDIPFY-IRCXCGJVSA-N
• XLogP: -1.41
• TPSA: 647.21 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.28
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of 2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid (CID 147611991) is 2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid.

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

The canonical SMILES for 2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-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](Cc2c[nH]cn2)C(=O)NC2(CC2CCN)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,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid?

The InChIKey is GCEJMVZVZDIPFY-IRCXCGJVSA-N. The full InChI is InChI=1S/C93H125N21O22S2/c1-5-7-21-69-84(128)105-64(40-77(119)120)82(126)108-68(79(123)99-45-75(96)117)48-137-49-76(118)101-65(35-51-26-28-56(115)29-27-51)89(133)112-33-14-13-23-70(112)86(130)107-67(41-78(121)122)90(134)113-34-16-24-71(113)85(129)104-63(38-55-44-97-50-100-55)83(127)109-93(42-54(93)30-32-95)92(136)114-46-57(116)39-73(114)87(131)103-62(36-52-43-98-60-19-11-9-17-58(52)60)81(125)102-61(20-15-31-94)80(124)106-66(37-53-47-138-74-25-12-10-18-59(53)74)88(132)111(4)72(22-8-6-2)91(135)110(69)3/h9-12,17-19,25-29,43-44,47,50,54,57,61-73,98,115-116H,5-8,13-16,20-24,30-42,45-46,48-49,94-95H2,1-4H3,(H2,96,117)(H,97,100)(H,99,123)(H,101,118)(H,102,125)(H,103,131)(H,104,129)(H,105,128)(H,106,124)(H,107,130)(H,108,126)(H,109,127)(H,119,120)(H,121,122)/t54?,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70?,71+,72+,73+,93?/m1/s1.

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

2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid has a molecular weight of 1953.28 g/mol, XLogP of -1.41, 26 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S,13S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-2'-(2-aminoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-28-(3-aminopropyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxospiro[45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-16,1'-cyclopropane]-40-yl]acetic acid is sourced from PubChem (CID 147611991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).