dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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

C203H245N7O51 — CID 162237981

About dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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

dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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 (PubChem CID 162237981) has the molecular formula C203H245N7O51 and a molecular weight of 3599.19 g/mol. Its IUPAC name is dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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.

Molecular Properties

• Compound Name: dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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
• PubChem CID: 162237981
• Molecular Formula: C203H245N7O51
• Molecular Weight: 3599.19 g/mol
• Exact Mass: 3596.68
• IUPAC Name: dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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
• 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(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@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O
• InChI: InChI=1S/C203H245N7O51/c1-135(211)204-165(108-137-80-87-159(88-81-137)246-124-138-57-32-19-33-58-138)177(222)117-157(122-191(236)260-202(11,12)13)174(219)115-155(120-189(234)258-200(5,6)7)172(217)114-154(119-188(233)257-199(2,3)4)173(218)116-156(121-190(235)259-201(8,9)10)175(220)118-158(123-192(237)261-203(14,15)16)194(239)210-166(107-136-55-30-18-31-56-136)176(221)112-152(85-97-181(226)250-128-142-65-40-23-41-66-142)170(215)110-150(83-95-179(224)248-126-140-61-36-21-37-62-140)168(213)109-149(82-94-178(223)247-125-139-59-34-20-35-60-139)169(214)111-151(84-96-180(225)249-127-141-63-38-22-39-64-141)171(216)113-153(86-98-182(227)251-129-143-67-42-24-43-68-143)193(238)206-161(90-100-184(229)253-131-145-71-46-26-47-72-145)196(241)208-163(92-102-186(231)255-133-147-75-50-28-51-76-147)198(243)209-164(93-103-187(232)256-134-148-77-52-29-53-78-148)197(242)207-162(91-101-185(230)254-132-146-73-48-27-49-74-146)195(240)205-160(167(212)79-54-104-245-106-105-244-17)89-99-183(228)252-130-144-69-44-25-45-70-144/h18-53,55-78,80-81,87-88,149-158,160-166H,54,79,82-86,89-134H2,1-17H3,(H,204,211)(H,205,240)(H,206,238)(H,207,242)(H,208,241)(H,209,243)(H,210,239)/t149-,150-,151?,152-,153-,154+,155+,156+,157+,158+,160-,161-,162-,163-,164-,165+,166-/m1/s1
• InChIKey: VBYSZUJVYKYRQM-QVUFCYBDSA-N
• XLogP: 26.13
• TPSA: 813.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 51
• Rotatable Bonds: 118
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3599.19
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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?

The IUPAC name of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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 (CID 162237981) is dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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.

What is the SMILES notation for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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?

The canonical SMILES for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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 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(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@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O.

What is the InChIKey of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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?

The InChIKey is VBYSZUJVYKYRQM-QVUFCYBDSA-N. The full InChI is InChI=1S/C203H245N7O51/c1-135(211)204-165(108-137-80-87-159(88-81-137)246-124-138-57-32-19-33-58-138)177(222)117-157(122-191(236)260-202(11,12)13)174(219)115-155(120-189(234)258-200(5,6)7)172(217)114-154(119-188(233)257-199(2,3)4)173(218)116-156(121-190(235)259-201(8,9)10)175(220)118-158(123-192(237)261-203(14,15)16)194(239)210-166(107-136-55-30-18-31-56-136)176(221)112-152(85-97-181(226)250-128-142-65-40-23-41-66-142)170(215)110-150(83-95-179(224)248-126-140-61-36-21-37-62-140)168(213)109-149(82-94-178(223)247-125-139-59-34-20-35-60-139)169(214)111-151(84-96-180(225)249-127-141-63-38-22-39-64-141)171(216)113-153(86-98-182(227)251-129-143-67-42-24-43-68-143)193(238)206-161(90-100-184(229)253-131-145-71-46-26-47-72-145)196(241)208-163(92-102-186(231)255-133-147-75-50-28-51-76-147)198(243)209-164(93-103-187(232)256-134-148-77-52-29-53-78-148)197(242)207-162(91-101-185(230)254-132-146-73-48-27-49-74-146)195(240)205-160(167(212)79-54-104-245-106-105-244-17)89-99-183(228)252-130-144-69-44-25-45-70-144/h18-53,55-78,80-81,87-88,149-158,160-166H,54,79,82-86,89-134H2,1-17H3,(H,204,211)(H,205,240)(H,206,238)(H,207,242)(H,208,241)(H,209,243)(H,210,239)/t149-,150-,151?,152-,153-,154+,155+,156+,157+,158+,160-,161-,162-,163-,164-,165+,166-/m1/s1.

What are the key properties of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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?

dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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 has a molecular weight of 3599.19 g/mol, XLogP of 26.13, 118 rotatable bonds, 7 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]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 is sourced from PubChem (CID 162237981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).