benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate

C159H182N8O36 — CID 158452598

About benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate

benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate (PubChem CID 158452598) has the molecular formula C159H182N8O36 and a molecular weight of 2781.22 g/mol. Its IUPAC name is benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate.

Molecular Properties

• Compound Name: benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate
• PubChem CID: 158452598
• Molecular Formula: C159H182N8O36
• Molecular Weight: 2781.22 g/mol
• Exact Mass: 2779.27
• IUPAC Name: benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate
• SMILES: COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(OCc2ccccc2)cc1.COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1
• InChI: InChI=1S/C107H120N6O24.C52H62N2O12/c1-75(114)64-86(65-77-45-48-87(49-46-77)131-68-78-30-13-4-14-31-78)103(124)113-93(66-76-28-11-3-12-29-76)95(116)67-85(47-55-96(117)132-69-79-32-15-5-16-33-79)102(123)109-89(51-57-98(119)134-71-81-36-19-7-20-37-81)105(126)111-91(53-59-100(121)136-73-83-40-23-9-24-41-83)107(128)112-92(54-60-101(122)137-74-84-42-25-10-26-43-84)106(127)110-90(52-58-99(120)135-72-82-38-21-8-22-39-82)104(125)108-88(94(115)44-27-61-130-63-62-129-2)50-56-97(118)133-70-80-34-17-6-18-35-80;1-37(55)31-43(32-39-20-23-44(56)24-21-39)52(62)54-46(33-38-13-6-3-7-14-38)48(58)34-42(22-26-49(59)65-35-40-15-8-4-9-16-40)51(61)53-45(47(57)19-12-28-64-30-29-63-2)25-27-50(60)66-36-41-17-10-5-11-18-41/h3-26,28-43,45-46,48-49,85-86,88-93H,27,44,47,50-74H2,1-2H3,(H,108,125)(H,109,123)(H,110,127)(H,111,126)(H,112,128)(H,113,124);3-11,13-18,20-21,23-24,42-43,45-46,56H,12,19,22,25-36H2,1-2H3,(H,53,61)(H,54,62)/t85-,86+,88-,89-,90-,91-,92-,93-;42-,43+,45-,46-/m11/s1
• InChIKey: HEEJYYLWASDJLK-NLUGUQFUSA-N
• XLogP: 18.66
• TPSA: 612.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 93
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2781.22
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate?

The IUPAC name of benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate (CID 158452598) is benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate.

What is the SMILES notation for benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate?

The canonical SMILES for benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate is COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(OCc2ccccc2)cc1.COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1.

What is the InChIKey of benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate?

The InChIKey is HEEJYYLWASDJLK-NLUGUQFUSA-N. The full InChI is InChI=1S/C107H120N6O24.C52H62N2O12/c1-75(114)64-86(65-77-45-48-87(49-46-77)131-68-78-30-13-4-14-31-78)103(124)113-93(66-76-28-11-3-12-29-76)95(116)67-85(47-55-96(117)132-69-79-32-15-5-16-33-79)102(123)109-89(51-57-98(119)134-71-81-36-19-7-20-37-81)105(126)111-91(53-59-100(121)136-73-83-40-23-9-24-41-83)107(128)112-92(54-60-101(122)137-74-84-42-25-10-26-43-84)106(127)110-90(52-58-99(120)135-72-82-38-21-8-22-39-82)104(125)108-88(94(115)44-27-61-130-63-62-129-2)50-56-97(118)133-70-80-34-17-6-18-35-80;1-37(55)31-43(32-39-20-23-44(56)24-21-39)52(62)54-46(33-38-13-6-3-7-14-38)48(58)34-42(22-26-49(59)65-35-40-15-8-4-9-16-40)51(61)53-45(47(57)19-12-28-64-30-29-63-2)25-27-50(60)66-36-41-17-10-5-11-18-41/h3-26,28-43,45-46,48-49,85-86,88-93H,27,44,47,50-74H2,1-2H3,(H,108,125)(H,109,123)(H,110,127)(H,111,126)(H,112,128)(H,113,124);3-11,13-18,20-21,23-24,42-43,45-46,56H,12,19,22,25-36H2,1-2H3,(H,53,61)(H,54,62)/t85-,86+,88-,89-,90-,91-,92-,93-;42-,43+,45-,46-/m11/s1.

What are the key properties of benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate?

benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate has a molecular weight of 2781.22 g/mol, XLogP of 18.66, 93 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate is sourced from PubChem (CID 158452598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).