dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide

C166H206N10O48 — CID 158833176

About dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide

dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide (PubChem CID 158833176) has the molecular formula C166H206N10O48 and a molecular weight of 3109.50 g/mol. Its IUPAC name is dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide.

Molecular Properties

• Compound Name: dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide
• PubChem CID: 158833176
• Molecular Formula: C166H206N10O48
• Molecular Weight: 3109.50 g/mol
• Exact Mass: 3107.40
• IUPAC Name: dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide
• SMILES: COCCOCCCC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1.COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=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](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1
• InChI: InChI=1S/C104H118N2O24.C62H88N8O24/c1-73(107)59-87(60-75-40-47-88(108)48-41-75)104(122)106-90(61-74-25-10-3-11-26-74)96(114)65-85(45-53-100(118)128-70-79-33-18-7-19-34-79)94(112)63-83(43-51-98(116)126-68-77-29-14-5-15-30-77)92(110)62-82(42-50-97(115)125-67-76-27-12-4-13-28-76)93(111)64-84(44-52-99(117)127-69-78-31-16-6-17-32-78)95(113)66-86(46-54-101(119)129-71-80-35-20-8-21-36-80)103(121)105-89(91(109)39-24-56-124-58-57-123-2)49-55-102(120)130-72-81-37-22-9-23-38-81;1-37(71)29-45(30-39-10-17-46(72)18-11-39)62(86)64-48(31-38-7-4-3-5-8-38)54(78)35-43(15-23-58(82)68-90)52(76)33-41(13-21-56(80)66-88)50(74)32-40(12-20-55(79)65-87)51(75)34-42(14-22-57(81)67-89)53(77)36-44(16-24-59(83)69-91)61(85)63-47(19-25-60(84)70-92)49(73)9-6-26-94-28-27-93-2/h3-23,25-38,40-41,47-48,82-87,89-90,108H,24,39,42-46,49-72H2,1-2H3,(H,105,121)(H,106,122);3-5,7-8,10-11,17-18,40-45,47-48,72,87-92H,6,9,12-16,19-36H2,1-2H3,(H,63,85)(H,64,86)(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,83)(H,70,84)/t82?,83-,84-,85-,86-,87+,89-,90-;40-,41-,42-,43-,44-,45+,47-,48-/m11/s1
• InChIKey: IXHNIVFIRMKMBQ-NEROKRDDSA-N
• XLogP: 16.12
• TPSA: 886.54 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 48
• Rotatable Bonds: 114
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3109.50
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide?

The IUPAC name of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide (CID 158833176) is dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide.

What is the SMILES notation for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide?

The canonical SMILES for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide is COCCOCCCC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1.COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=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](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1.

What is the InChIKey of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide?

The InChIKey is IXHNIVFIRMKMBQ-NEROKRDDSA-N. The full InChI is InChI=1S/C104H118N2O24.C62H88N8O24/c1-73(107)59-87(60-75-40-47-88(108)48-41-75)104(122)106-90(61-74-25-10-3-11-26-74)96(114)65-85(45-53-100(118)128-70-79-33-18-7-19-34-79)94(112)63-83(43-51-98(116)126-68-77-29-14-5-15-30-77)92(110)62-82(42-50-97(115)125-67-76-27-12-4-13-28-76)93(111)64-84(44-52-99(117)127-69-78-31-16-6-17-32-78)95(113)66-86(46-54-101(119)129-71-80-35-20-8-21-36-80)103(121)105-89(91(109)39-24-56-124-58-57-123-2)49-55-102(120)130-72-81-37-22-9-23-38-81;1-37(71)29-45(30-39-10-17-46(72)18-11-39)62(86)64-48(31-38-7-4-3-5-8-38)54(78)35-43(15-23-58(82)68-90)52(76)33-41(13-21-56(80)66-88)50(74)32-40(12-20-55(79)65-87)51(75)34-42(14-22-57(81)67-89)53(77)36-44(16-24-59(83)69-91)61(85)63-47(19-25-60(84)70-92)49(73)9-6-26-94-28-27-93-2/h3-23,25-38,40-41,47-48,82-87,89-90,108H,24,39,42-46,49-72H2,1-2H3,(H,105,121)(H,106,122);3-5,7-8,10-11,17-18,40-45,47-48,72,87-92H,6,9,12-16,19-36H2,1-2H3,(H,63,85)(H,64,86)(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,83)(H,70,84)/t82?,83-,84-,85-,86-,87+,89-,90-;40-,41-,42-,43-,44-,45+,47-,48-/m11/s1.

What are the key properties of dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide?

dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide has a molecular weight of 3109.50 g/mol, XLogP of 16.12, 114 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide is sourced from PubChem (CID 158833176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).