dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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

C172H202N8O41 — CID 159372755

About dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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 159372755) has the molecular formula C172H202N8O41 and a molecular weight of 3037.52 g/mol. Its IUPAC name is dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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: 159372755
• Molecular Formula: C172H202N8O41
• Molecular Weight: 3037.52 g/mol
• Exact Mass: 3035.40
• IUPAC Name: dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(C)=O)Cc1ccc(OCc2ccccc2)cc1.COCCOCCN
• InChI: InChI=1S/C167H189N7O39.C5H13NO2/c1-115(175)168-142(103-160(193)213-167(2,3)4)149(182)102-134(95-117-68-75-135(76-69-117)202-104-118-45-20-7-21-46-118)162(195)174-141(96-116-43-18-6-19-44-116)148(181)100-132(73-85-153(186)206-108-122-53-28-11-29-54-122)146(179)98-130(71-83-151(184)204-106-120-49-24-9-25-50-120)144(177)97-129(70-82-150(183)203-105-119-47-22-8-23-48-119)145(178)99-131(72-84-152(185)205-107-121-51-26-10-27-52-121)147(180)101-133(74-86-154(187)207-109-123-55-30-12-31-56-123)161(194)170-137(78-88-156(189)209-111-125-59-34-14-35-60-125)164(197)172-139(80-90-158(191)211-113-127-63-38-16-39-64-127)166(199)173-140(81-91-159(192)212-114-128-65-40-17-41-66-128)165(198)171-138(79-89-157(190)210-112-126-61-36-15-37-62-126)163(196)169-136(143(176)67-42-92-201-94-93-200-5)77-87-155(188)208-110-124-57-32-13-33-58-124;1-7-4-5-8-3-2-6/h6-41,43-66,68-69,75-76,129-134,136-142H,42,67,70-74,77-114H2,1-5H3,(H,168,175)(H,169,196)(H,170,194)(H,171,198)(H,172,197)(H,173,199)(H,174,195);2-6H2,1H3/t129-,130-,131-,132?,133-,134-,136-,137-,138-,139-,140-,141-,142+;/m1./s1
• InChIKey: LJYDIVAEDBXOOQ-HKESQVDPSA-N
• XLogP: 20.50
• TPSA: 684.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 103
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3037.52
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	8
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-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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 159372755) is dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(C)=O)Cc1ccc(OCc2ccccc2)cc1.COCCOCCN.

What is the InChIKey of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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 LJYDIVAEDBXOOQ-HKESQVDPSA-N. The full InChI is InChI=1S/C167H189N7O39.C5H13NO2/c1-115(175)168-142(103-160(193)213-167(2,3)4)149(182)102-134(95-117-68-75-135(76-69-117)202-104-118-45-20-7-21-46-118)162(195)174-141(96-116-43-18-6-19-44-116)148(181)100-132(73-85-153(186)206-108-122-53-28-11-29-54-122)146(179)98-130(71-83-151(184)204-106-120-49-24-9-25-50-120)144(177)97-129(70-82-150(183)203-105-119-47-22-8-23-48-119)145(178)99-131(72-84-152(185)205-107-121-51-26-10-27-52-121)147(180)101-133(74-86-154(187)207-109-123-55-30-12-31-56-123)161(194)170-137(78-88-156(189)209-111-125-59-34-14-35-60-125)164(197)172-139(80-90-158(191)211-113-127-63-38-16-39-64-127)166(199)173-140(81-91-159(192)212-114-128-65-40-17-41-66-128)165(198)171-138(79-89-157(190)210-112-126-61-36-15-37-62-126)163(196)169-136(143(176)67-42-92-201-94-93-200-5)77-87-155(188)208-110-124-57-32-13-33-58-124;1-7-4-5-8-3-2-6/h6-41,43-66,68-69,75-76,129-134,136-142H,42,67,70-74,77-114H2,1-5H3,(H,168,175)(H,169,196)(H,170,194)(H,171,198)(H,172,197)(H,173,199)(H,174,195);2-6H2,1H3/t129-,130-,131-,132?,133-,134-,136-,137-,138-,139-,140-,141-,142+;/m1./s1.

What are the key properties of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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 3037.52 g/mol, XLogP of 20.50, 103 rotatable bonds, 8 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-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-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 159372755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).