tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate

C105H145IN14O21S2 — CID 140514075

About tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate

tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate (PubChem CID 140514075) has the molecular formula C105H145IN14O21S2 and a molecular weight of 2130.43 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate
• PubChem CID: 140514075
• Molecular Formula: C105H145IN14O21S2
• Molecular Weight: 2130.43 g/mol
• Exact Mass: 2128.92
• IUPAC Name: tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate
• SMILES: CCNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)COCCOCCN)C(=O)N2C[C@H](OC(C)(C)C)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)CC
• InChI: InChI=1S/C105H145IN14O21S2/c1-18-65(5)90(99(134)113-76(91(126)108-19-2)44-47-86(122)119-105(69-29-23-20-24-30-69,70-31-25-21-26-32-70)71-33-27-22-28-34-71)118-96(131)81(56-67-37-42-73(43-38-67)139-102(9,10)11)114-97(132)82-62-142-143-63-83(117-93(128)77(45-48-89(125)141-104(15,16)17)112-95(130)80(111-88(124)61-137-52-51-136-50-49-107)55-66-35-40-72(41-36-66)138-101(6,7)8)100(135)120-60-74(140-103(12,13)14)58-84(120)98(133)115-79(57-68-39-46-85(121)75(106)54-68)92(127)109-59-87(123)110-78(53-64(3)4)94(129)116-82/h20-43,46,54,64-65,74,76-84,90,121H,18-19,44-45,47-53,55-63,107H2,1-17H3,(H,108,126)(H,109,127)(H,110,123)(H,111,124)(H,112,130)(H,113,134)(H,114,132)(H,115,133)(H,116,129)(H,117,128)(H,118,131)(H,119,122)/t65?,74-,76+,77-,78+,79+,80+,81+,82+,83+,84+,90+/m1/s1
• InChIKey: IKLJTKKCDRDDPX-LDIOUJDKSA-N
• XLogP: 8.27
• TPSA: 488.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2130.43
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate (CID 140514075) is tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate is CCNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)COCCOCCN)C(=O)N2C[C@H](OC(C)(C)C)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)CC.

What is the InChIKey of tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate?

The InChIKey is IKLJTKKCDRDDPX-LDIOUJDKSA-N. The full InChI is InChI=1S/C105H145IN14O21S2/c1-18-65(5)90(99(134)113-76(91(126)108-19-2)44-47-86(122)119-105(69-29-23-20-24-30-69,70-31-25-21-26-32-70)71-33-27-22-28-34-71)118-96(131)81(56-67-37-42-73(43-38-67)139-102(9,10)11)114-97(132)82-62-142-143-63-83(117-93(128)77(45-48-89(125)141-104(15,16)17)112-95(130)80(111-88(124)61-137-52-51-136-50-49-107)55-66-35-40-72(41-36-66)138-101(6,7)8)100(135)120-60-74(140-103(12,13)14)58-84(120)98(133)115-79(57-68-39-46-85(121)75(106)54-68)92(127)109-59-87(123)110-78(53-64(3)4)94(129)116-82/h20-43,46,54,64-65,74,76-84,90,121H,18-19,44-45,47-53,55-63,107H2,1-17H3,(H,108,126)(H,109,127)(H,110,123)(H,111,124)(H,112,130)(H,113,134)(H,114,132)(H,115,133)(H,116,129)(H,117,128)(H,118,131)(H,119,122)/t65?,74-,76+,77-,78+,79+,80+,81+,82+,83+,84+,90+/m1/s1.

What are the key properties of tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate?

tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate has a molecular weight of 2130.43 g/mol, XLogP of 8.27, 43 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-[(2-methylpropan-2-yl)oxy]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 140514075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).