(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid

C84H117N19O19 — CID 169492257

About (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 169492257) has the molecular formula C84H117N19O19 and a molecular weight of 1696.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 169492257
• Molecular Formula: C84H117N19O19
• Molecular Weight: 1696.97 g/mol
• Exact Mass: 1695.88
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C84H117N19O19/c1-13-45(10)70-82(119)101-67(42(4)5)79(116)94-55(29-30-63(85)104)72(109)90-46(11)71(108)95-60(37-65(106)92-56(32-41(2)3)77(114)99-68(43(6)7)80(117)100-69(44(8)9)81(118)102-70)76(113)96-58(35-50-39-88-54-27-20-18-25-52(50)54)75(112)97-59(36-64(86)105)73(110)91-47(12)83(120)103-31-21-28-62(103)78(115)89-40-66(107)93-57(34-49-38-87-53-26-19-17-24-51(49)53)74(111)98-61(84(121)122)33-48-22-15-14-16-23-48/h14-20,22-27,38-39,41-47,55-62,67-70,87-88H,13,21,28-37,40H2,1-12H3,(H2,85,104)(H2,86,105)(H,89,115)(H,90,109)(H,91,110)(H,92,106)(H,93,107)(H,94,116)(H,95,108)(H,96,113)(H,97,112)(H,98,111)(H,99,114)(H,100,117)(H,101,119)(H,102,118)(H,121,122)/t45-,46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-,70-/m0/s1
• InChIKey: OWYJGJDERIGZOT-OEWGAXMZSA-N
• XLogP: -1.18
• TPSA: 582.77 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.97
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid (CID 169492257) is (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is OWYJGJDERIGZOT-OEWGAXMZSA-N. The full InChI is InChI=1S/C84H117N19O19/c1-13-45(10)70-82(119)101-67(42(4)5)79(116)94-55(29-30-63(85)104)72(109)90-46(11)71(108)95-60(37-65(106)92-56(32-41(2)3)77(114)99-68(43(6)7)80(117)100-69(44(8)9)81(118)102-70)76(113)96-58(35-50-39-88-54-27-20-18-25-52(50)54)75(112)97-59(36-64(86)105)73(110)91-47(12)83(120)103-31-21-28-62(103)78(115)89-40-66(107)93-57(34-49-38-87-53-26-19-17-24-51(49)53)74(111)98-61(84(121)122)33-48-22-15-14-16-23-48/h14-20,22-27,38-39,41-47,55-62,67-70,87-88H,13,21,28-37,40H2,1-12H3,(H2,85,104)(H2,86,105)(H,89,115)(H,90,109)(H,91,110)(H,92,106)(H,93,107)(H,94,116)(H,95,108)(H,96,113)(H,97,112)(H,98,111)(H,99,114)(H,100,117)(H,101,119)(H,102,118)(H,121,122)/t45-,46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-,70-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1696.97 g/mol, XLogP of -1.18, 32 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 169492257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).