2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid

C91H120N22O24S — CID 146239580

About 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid (PubChem CID 146239580) has the molecular formula C91H120N22O24S and a molecular weight of 1938.16 g/mol. Its IUPAC name is 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 146239580
• Molecular Formula: C91H120N22O24S
• Molecular Weight: 1938.16 g/mol
• Exact Mass: 1936.86
• IUPAC Name: 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid
• SMILES: C#C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCCC2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccc(OC)cc2)C(=O)N1C
• InChI: InChI=1S/C91H120N22O24S/c1-8-11-21-69-84(129)106-65(45-115)82(127)107-66(78(123)97-40-75(94)119)46-138-47-76(120)99-61(32-49-25-27-54(137-7)28-26-49)87(132)108(4)67(10-3)83(128)104-63(37-74(93)118)90(135)112-31-17-24-70(112)85(130)102-60(35-52-39-95-48-98-52)80(125)100-58(29-30-73(92)117)89(134)113-42-53(116)36-72(113)86(131)101-59(33-50-38-96-57-20-15-13-18-55(50)57)79(124)105-64(44-114)81(126)103-62(88(133)110(6)71(22-12-9-2)91(136)109(69)5)34-51-41-111(43-77(121)122)68-23-16-14-19-56(51)68/h3,13-16,18-20,23,25-28,38-39,41,48,53,58-67,69-72,96,114-116H,8-9,11-12,17,21-22,24,29-37,40,42-47H2,1-2,4-7H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,98)(H,97,123)(H,99,120)(H,100,125)(H,101,131)(H,102,130)(H,103,126)(H,104,128)(H,105,124)(H,106,129)(H,107,127)(H,121,122)/t53-,58+,59+,60+,61?,62+,63+,64+,65+,66+,67+,69+,70?,71+,72+/m1/s1
• InChIKey: KPRNUYUWNCZPEX-BLFYGKPASA-N
• XLogP: -5.51
• TPSA: 678.44 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.16
LogP ≤ 5	-5.51
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid (CID 146239580) is 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid is C#C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCCC2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccc(OC)cc2)C(=O)N1C.

What is the InChIKey of 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is KPRNUYUWNCZPEX-BLFYGKPASA-N. The full InChI is InChI=1S/C91H120N22O24S/c1-8-11-21-69-84(129)106-65(45-115)82(127)107-66(78(123)97-40-75(94)119)46-138-47-76(120)99-61(32-49-25-27-54(137-7)28-26-49)87(132)108(4)67(10-3)83(128)104-63(37-74(93)118)90(135)112-31-17-24-70(112)85(130)102-60(35-52-39-95-48-98-52)80(125)100-58(29-30-73(92)117)89(134)113-42-53(116)36-72(113)86(131)101-59(33-50-38-96-57-20-15-13-18-55(50)57)79(124)105-64(44-114)81(126)103-62(88(133)110(6)71(22-12-9-2)91(136)109(69)5)34-51-41-111(43-77(121)122)68-23-16-14-19-56(51)68/h3,13-16,18-20,23,25-28,38-39,41,48,53,58-67,69-72,96,114-116H,8-9,11-12,17,21-22,24,29-37,40,42-47H2,1-2,4-7H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,98)(H,97,123)(H,99,120)(H,100,125)(H,101,131)(H,102,130)(H,103,126)(H,104,128)(H,105,124)(H,106,129)(H,107,127)(H,121,122)/t53-,58+,59+,60+,61?,62+,63+,64+,65+,66+,67+,69+,70?,71+,72+/m1/s1.

What are the key properties of 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid?

2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 1938.16 g/mol, XLogP of -5.51, 27 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,6S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-18-ethynyl-50-hydroxy-30,42-bis(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-19,34,37-trimethyl-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-39-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 146239580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).