dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate

C89H101N8O22P — CID 126693320

IUPACdibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate
SMILESO=C(CN1CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CC1)NCCc1ccc(C(=O)NC(CCC(=O)NC(CCOP(=O)(NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OCc2ccccc2)C(=O)OC(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C89H101N8O22P/c98-79(91-77(88(107)119-89(108)109)45-55-117-120(110,118-66-74-34-20-7-21-35-74)93-78(87(106)116-65-73-32-18-6-19-33-73)41-43-81(100)111-60-68-22-8-1-9-23-68)42-40-76(86(105)115-64-72-30-16-5-17-31-72)92-85(104)75-38-36-67(37-39-75)44-46-90-80(99)56-94-47-49-95(57-82(101)112-61-69-24-10-2-11-25-69)51-53-97(59-84(103)114-63-71-28-14-4-15-29-71)54-52-96(50-48-94)58-83(102)113-62-70-26-12-3-13-27-70/h1-39,76-78H,40-66H2,(H,90,99)(H,91,98)(H,92,104)(H,93,110)(H,108,109)
InChIKeyHCWSDRUUXDEXOY-UHFFFAOYSA-N
MW1665.79 g/mol
LogP9.08
Rot. Bonds44

About dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate

dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate (PubChem CID 126693320) has the molecular formula C89H101N8O22P and a molecular weight of 1665.79 g/mol. Its IUPAC name is dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate
PubChem CID126693320
Molecular FormulaC89H101N8O22P
Molecular Weight1665.79 g/mol
Exact Mass1664.68
IUPAC Namedibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate
SMILESO=C(CN1CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CC1)NCCc1ccc(C(=O)NC(CCC(=O)NC(CCOP(=O)(NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OCc2ccccc2)C(=O)OC(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C89H101N8O22P/c98-79(91-77(88(107)119-89(108)109)45-55-117-120(110,118-66-74-34-20-7-21-35-74)93-78(87(106)116-65-73-32-18-6-19-33-73)41-43-81(100)111-60-68-22-8-1-9-23-68)42-40-76(86(105)115-64-72-30-16-5-17-31-72)92-85(104)75-38-36-67(37-39-75)44-46-90-80(99)56-94-47-49-95(57-82(101)112-61-69-24-10-2-11-25-69)51-53-97(59-84(103)114-63-71-28-14-4-15-29-71)54-52-96(50-48-94)58-83(102)113-62-70-26-12-3-13-27-70/h1-39,76-78H,40-66H2,(H,90,99)(H,91,98)(H,92,104)(H,93,110)(H,108,109)
InChIKeyHCWSDRUUXDEXOY-UHFFFAOYSA-N
XLogP9.08
TPSA369.22 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.79
LogP ≤ 59.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate with MolForge

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Related Compounds

dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate
CID 146233712
(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
CID 86295663
(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
CID 86295453
CID 169430959
CID 169430959
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate
CID 139397639
dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium
CID 159812447
dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate
CID 54439689
(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)
CID 46918484
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate?
The IUPAC name of dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate (CID 126693320) is dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate.
What is the SMILES notation for dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate?
The canonical SMILES for dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate is O=C(CN1CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CC1)NCCc1ccc(C(=O)NC(CCC(=O)NC(CCOP(=O)(NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OCc2ccccc2)C(=O)OC(=O)O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate?
The InChIKey is HCWSDRUUXDEXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H101N8O22P/c98-79(91-77(88(107)119-89(108)109)45-55-117-120(110,118-66-74-34-20-7-21-35-74)93-78(87(106)116-65-73-32-18-6-19-33-73)41-43-81(100)111-60-68-22-8-1-9-23-68)42-40-76(86(105)115-64-72-30-16-5-17-31-72)92-85(104)75-38-36-67(37-39-75)44-46-90-80(99)56-94-47-49-95(57-82(101)112-61-69-24-10-2-11-25-69)51-53-97(59-84(103)114-63-71-28-14-4-15-29-71)54-52-96(50-48-94)58-83(102)113-62-70-26-12-3-13-27-70/h1-39,76-78H,40-66H2,(H,90,99)(H,91,98)(H,92,104)(H,93,110)(H,108,109).
What are the key properties of dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate?
dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate has a molecular weight of 1665.79 g/mol, XLogP of 9.08, 44 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[[4-carboxyoxy-4-oxo-3-[[5-oxo-5-phenylmethoxy-4-[[4-[2-[[2-[4,7,10-tris(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]benzoyl]amino]pentanoyl]amino]butoxy]-phenylmethoxyphosphoryl]amino]pentanedioate is sourced from PubChem (CID 126693320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).