(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

C71H100FN15O21S2 — CID 90660854

About (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 90660854) has the molecular formula C71H100FN15O21S2 and a molecular weight of 1582.80 g/mol. Its IUPAC name is (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 90660854
• Molecular Formula: C71H100FN15O21S2
• Molecular Weight: 1582.80 g/mol
• Exact Mass: 1581.66
• IUPAC Name: (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CNC(=O)c2cn(CCF)nn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C71H100FN15O21S2/c1-44(88)61-70(100)82-58(69(99)84-62(45(2)89)71(101)102)43-110-109-42-57(68(98)79-54(37-47-15-17-49(90)18-16-47)66(96)80-55(38-48-39-75-51-13-7-6-12-50(48)51)67(97)78-52(64(94)83-61)14-8-9-21-73)81-65(95)53(36-46-10-4-3-5-11-46)77-59(91)19-24-103-26-28-105-30-32-107-34-35-108-33-31-106-29-27-104-25-22-74-60(92)40-76-63(93)56-41-87(23-20-72)86-85-56/h3-7,10-13,15-18,39,41,44-45,52-55,57-58,61-62,75,88-90H,8-9,14,19-38,40,42-43,73H2,1-2H3,(H,74,92)(H,76,93)(H,77,91)(H,78,97)(H,79,98)(H,80,96)(H,81,95)(H,82,100)(H,83,94)(H,84,99)(H,101,102)/t44-,45-,52+,53-,54+,55-,57+,58+,61+,62+/m1/s1
• InChIKey: CUGGERBBEXEWQO-HXABEWACSA-N
• XLogP: -2.25
• TPSA: 516.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.80
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 90660854) is (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CNC(=O)c2cn(CCF)nn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is CUGGERBBEXEWQO-HXABEWACSA-N. The full InChI is InChI=1S/C71H100FN15O21S2/c1-44(88)61-70(100)82-58(69(99)84-62(45(2)89)71(101)102)43-110-109-42-57(68(98)79-54(37-47-15-17-49(90)18-16-47)66(96)80-55(38-48-39-75-51-13-7-6-12-50(48)51)67(97)78-52(64(94)83-61)14-8-9-21-73)81-65(95)53(36-46-10-4-3-5-11-46)77-59(91)19-24-103-26-28-105-30-32-107-34-35-108-33-31-106-29-27-104-25-22-74-60(92)40-76-63(93)56-41-87(23-20-72)86-85-56/h3-7,10-13,15-18,39,41,44-45,52-55,57-58,61-62,75,88-90H,8-9,14,19-38,40,42-43,73H2,1-2H3,(H,74,92)(H,76,93)(H,77,91)(H,78,97)(H,79,98)(H,80,96)(H,81,95)(H,82,100)(H,83,94)(H,84,99)(H,101,102)/t44-,45-,52+,53-,54+,55-,57+,58+,61+,62+/m1/s1.

What are the key properties of (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1582.80 g/mol, XLogP of -2.25, 44 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[2-[[1-(2-fluoroethyl)triazole-4-carbonyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 90660854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).