2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid

C87H117N21O22S — CID 123689131

About 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid

2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid (PubChem CID 123689131) has the molecular formula C87H117N21O22S and a molecular weight of 1841.08 g/mol. Its IUPAC name is 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid
• PubChem CID: 123689131
• Molecular Formula: C87H117N21O22S
• Molecular Weight: 1841.08 g/mol
• Exact Mass: 1839.84
• IUPAC Name: 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid
• SMILES: CCCCC1C(=O)N(C)C(CCCC)C(=O)NC(C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)C(C)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(N)=O)C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C87H117N21O22S/c1-8-10-21-66-80(123)95-46(3)74(117)103-65(76(119)93-40-71(89)113)43-131-44-72(114)96-61(31-48-24-26-52(110)27-25-48)83(126)104(5)47(4)75(118)100-63(36-73(115)116)86(129)107-30-16-23-67(107)81(124)99-60(34-51-39-90-45-94-51)78(121)97-58(28-29-70(88)112)85(128)108-41-53(111)35-69(108)82(125)98-59(32-49-37-91-56-19-14-12-17-54(49)56)77(120)102-64(42-109)79(122)101-62(33-50-38-92-57-20-15-13-18-55(50)57)84(127)106(7)68(22-11-9-2)87(130)105(66)6/h12-15,17-20,24-27,37-39,45-47,53,58-69,91-92,109-111H,8-11,16,21-23,28-36,40-44H2,1-7H3,(H2,88,112)(H2,89,113)(H,90,94)(H,93,119)(H,95,123)(H,96,114)(H,97,121)(H,98,125)(H,99,124)(H,100,118)(H,101,122)(H,102,120)(H,103,117)(H,115,116)
• InChIKey: JKENTYHHYSKJNX-UHFFFAOYSA-N
• XLogP: -3.35
• TPSA: 636.98 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.08
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

The IUPAC name of 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid (CID 123689131) is 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid.

What is the SMILES notation for 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

The canonical SMILES for 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid is CCCCC1C(=O)N(C)C(CCCC)C(=O)NC(C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)C(C)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(N)=O)C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

The InChIKey is JKENTYHHYSKJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H117N21O22S/c1-8-10-21-66-80(123)95-46(3)74(117)103-65(76(119)93-40-71(89)113)43-131-44-72(114)96-61(31-48-24-26-52(110)27-25-48)83(126)104(5)47(4)75(118)100-63(36-73(115)116)86(129)107-30-16-23-67(107)81(124)99-60(34-51-39-90-45-94-51)78(121)97-58(28-29-70(88)112)85(128)108-41-53(111)35-69(108)82(125)98-59(32-49-37-91-56-19-14-12-17-54(49)56)77(120)102-64(42-109)79(122)101-62(33-50-38-92-57-20-15-13-18-55(50)57)84(127)106(7)68(22-11-9-2)87(130)105(66)6/h12-15,17-20,24-27,37-39,45-47,53,58-69,91-92,109-111H,8-11,16,21-23,28-36,40-44H2,1-7H3,(H2,88,112)(H2,89,113)(H,90,94)(H,93,119)(H,95,123)(H,96,114)(H,97,121)(H,98,125)(H,99,124)(H,100,118)(H,101,122)(H,102,120)(H,103,117)(H,115,116).

What are the key properties of 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid has a molecular weight of 1841.08 g/mol, XLogP of -3.35, 23 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid is sourced from PubChem (CID 123689131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).