dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine

C162H198N8O41 — CID 158047840

About dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine

dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine (PubChem CID 158047840) has the molecular formula C162H198N8O41 and a molecular weight of 2913.38 g/mol. Its IUPAC name is dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine.

Molecular Properties

• Compound Name: dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine
• PubChem CID: 158047840
• Molecular Formula: C162H198N8O41
• Molecular Weight: 2913.38 g/mol
• Exact Mass: 2911.37
• IUPAC Name: dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine
• 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](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)C(CCC(=O)OCc1ccccc1)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.COCCOCCN
• InChI: InChI=1S/C157H185N7O39.C5H13NO2/c1-106(2)87-131(164-152(186)124(95-150(184)203-157(4,5)6)94-139(173)132(158-107(3)165)88-108-60-67-125(166)68-61-108)138(172)92-122(65-77-143(177)196-99-112-45-24-11-25-46-112)136(170)90-120(63-75-141(175)194-97-110-41-20-9-21-42-110)134(168)89-119(62-74-140(174)193-96-109-39-18-8-19-40-109)135(169)91-121(64-76-142(176)195-98-111-43-22-10-23-44-111)137(171)93-123(66-78-144(178)197-100-113-47-26-12-27-48-113)151(185)160-127(70-80-146(180)199-102-115-51-30-14-31-52-115)154(188)162-129(72-82-148(182)201-104-117-55-34-16-35-56-117)156(190)163-130(73-83-149(183)202-105-118-57-36-17-37-58-118)155(189)161-128(71-81-147(181)200-103-116-53-32-15-33-54-116)153(187)159-126(133(167)59-38-84-192-86-85-191-7)69-79-145(179)198-101-114-49-28-13-29-50-114;1-7-4-5-8-3-2-6/h8-37,39-58,60-61,67-68,106,119-124,126-132,166H,38,59,62-66,69-105H2,1-7H3,(H,158,165)(H,159,187)(H,160,185)(H,161,189)(H,162,188)(H,163,190)(H,164,186);2-6H2,1H3/t119-,120-,121-,122?,123-,124+,126-,127-,128-,129-,130-,131-,132+;/m1./s1
• InChIKey: FJCYABZKJUGLBN-ODIIJRIPSA-N
• XLogP: 18.43
• TPSA: 695.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 100
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2913.38
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

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 dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine?

The IUPAC name of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine (CID 158047840) is dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine.

What is the SMILES notation for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine?

The canonical SMILES for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine 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](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)C(CCC(=O)OCc1ccccc1)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.COCCOCCN.

What is the InChIKey of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine?

The InChIKey is FJCYABZKJUGLBN-ODIIJRIPSA-N. The full InChI is InChI=1S/C157H185N7O39.C5H13NO2/c1-106(2)87-131(164-152(186)124(95-150(184)203-157(4,5)6)94-139(173)132(158-107(3)165)88-108-60-67-125(166)68-61-108)138(172)92-122(65-77-143(177)196-99-112-45-24-11-25-46-112)136(170)90-120(63-75-141(175)194-97-110-41-20-9-21-42-110)134(168)89-119(62-74-140(174)193-96-109-39-18-8-19-40-109)135(169)91-121(64-76-142(176)195-98-111-43-22-10-23-44-111)137(171)93-123(66-78-144(178)197-100-113-47-26-12-27-48-113)151(185)160-127(70-80-146(180)199-102-115-51-30-14-31-52-115)154(188)162-129(72-82-148(182)201-104-117-55-34-16-35-56-117)156(190)163-130(73-83-149(183)202-105-118-57-36-17-37-58-118)155(189)161-128(71-81-147(181)200-103-116-53-32-15-33-54-116)153(187)159-126(133(167)59-38-84-192-86-85-191-7)69-79-145(179)198-101-114-49-28-13-29-50-114;1-7-4-5-8-3-2-6/h8-37,39-58,60-61,67-68,106,119-124,126-132,166H,38,59,62-66,69-105H2,1-7H3,(H,158,165)(H,159,187)(H,160,185)(H,161,189)(H,162,188)(H,163,190)(H,164,186);2-6H2,1H3/t119-,120-,121-,122?,123-,124+,126-,127-,128-,129-,130-,131-,132+;/m1./s1.

What are the key properties of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine?

dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine has a molecular weight of 2913.38 g/mol, XLogP of 18.43, 100 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(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]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine is sourced from PubChem (CID 158047840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).