3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid

C88H118N22O22S — CID 130415773

About 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid (PubChem CID 130415773) has the molecular formula C88H118N22O22S and a molecular weight of 1868.11 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid
• PubChem CID: 130415773
• Molecular Formula: C88H118N22O22S
• Molecular Weight: 1868.11 g/mol
• Exact Mass: 1866.85
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[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/C88H118N22O22S/c1-7-9-21-66-81(125)98-57(29-30-74(117)118)77(121)105-65(76(120)95-42-72(91)115)44-133-45-73(116)97-60(33-48-25-27-52(112)28-26-48)84(128)106(4)47(3)75(119)101-62(37-70(89)113)86(130)109-31-16-24-68(109)83(127)100-59(36-51-41-92-46-96-51)79(123)103-63(38-71(90)114)87(131)110-32-15-23-67(110)82(126)99-58(34-49-39-93-55-19-13-11-17-53(49)55)78(122)104-64(43-111)80(124)102-61(35-50-40-94-56-20-14-12-18-54(50)56)85(129)108(6)69(22-10-8-2)88(132)107(66)5/h11-14,17-20,25-28,39-41,46-47,57-69,93-94,111-112H,7-10,15-16,21-24,29-38,42-45H2,1-6H3,(H2,89,113)(H2,90,114)(H2,91,115)(H,92,96)(H,95,120)(H,97,116)(H,98,125)(H,99,126)(H,100,127)(H,101,119)(H,102,124)(H,103,123)(H,104,122)(H,105,121)(H,117,118)/t47-,57-,58-,59-,60-,61-,62-,63-,64-,65?,66-,67-,68-,69-/m0/s1
• InChIKey: SUBGQBFPXSRUQY-QCKJMZBASA-N
• XLogP: -3.47
• TPSA: 659.84 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.11
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid (CID 130415773) is 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[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 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid?

The InChIKey is SUBGQBFPXSRUQY-QCKJMZBASA-N. The full InChI is InChI=1S/C88H118N22O22S/c1-7-9-21-66-81(125)98-57(29-30-74(117)118)77(121)105-65(76(120)95-42-72(91)115)44-133-45-73(116)97-60(33-48-25-27-52(112)28-26-48)84(128)106(4)47(3)75(119)101-62(37-70(89)113)86(130)109-31-16-24-68(109)83(127)100-59(36-51-41-92-46-96-51)79(123)103-63(38-71(90)114)87(131)110-32-15-23-67(110)82(126)99-58(34-49-39-93-55-19-13-11-17-53(49)55)78(122)104-64(43-111)80(124)102-61(35-50-40-94-56-20-14-12-18-54(50)56)85(129)108(6)69(22-10-8-2)88(132)107(66)5/h11-14,17-20,25-28,39-41,46-47,57-69,93-94,111-112H,7-10,15-16,21-24,29-38,42-45H2,1-6H3,(H2,89,113)(H2,90,114)(H2,91,115)(H,92,96)(H,95,120)(H,97,116)(H,98,125)(H,99,126)(H,100,127)(H,101,119)(H,102,124)(H,103,123)(H,104,122)(H,105,121)(H,117,118)/t47-,57-,58-,59-,60-,61-,62-,63-,64-,65?,66-,67-,68-,69-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid has a molecular weight of 1868.11 g/mol, XLogP of -3.47, 25 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-30-yl]propanoic acid is sourced from PubChem (CID 130415773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).