dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate

C82H107N9O22 — CID 155033844

About dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate

dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 155033844) has the molecular formula C82H107N9O22 and a molecular weight of 1570.80 g/mol. Its IUPAC name is dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 155033844
• Molecular Formula: C82H107N9O22
• Molecular Weight: 1570.80 g/mol
• Exact Mass: 1569.75
• IUPAC Name: dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C82H107N9O22/c1-55(2)46-65(91-76(101)66(47-56-24-14-9-15-25-56)89-70(95)49-85-80(105)113-82(6,7)8)74(99)84-48-69(94)88-64(79(104)112-81(3,4)5)35-38-67(92)83-42-43-106-44-45-107-54-71(96)86-61(75(100)90-63(78(103)111-53-60-32-22-13-23-33-60)37-41-73(98)109-51-58-28-18-11-19-29-58)34-39-68(93)87-62(77(102)110-52-59-30-20-12-21-31-59)36-40-72(97)108-50-57-26-16-10-17-27-57/h9-33,55,61-66H,34-54H2,1-8H3,(H,83,92)(H,84,99)(H,85,105)(H,86,96)(H,87,93)(H,88,94)(H,89,95)(H,90,100)(H,91,101)
• InChIKey: NAROZUVDVKHKMR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 421.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1570.80
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate (CID 155033844) is dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The canonical SMILES for dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is NAROZUVDVKHKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H107N9O22/c1-55(2)46-65(91-76(101)66(47-56-24-14-9-15-25-56)89-70(95)49-85-80(105)113-82(6,7)8)74(99)84-48-69(94)88-64(79(104)112-81(3,4)5)35-38-67(92)83-42-43-106-44-45-107-54-71(96)86-61(75(100)90-63(78(103)111-53-60-32-22-13-23-33-60)37-41-73(98)109-51-58-28-18-11-19-29-58)34-39-68(93)87-62(77(102)110-52-59-30-20-12-21-31-59)36-40-72(97)108-50-57-26-16-10-17-27-57/h9-33,55,61-66H,34-54H2,1-8H3,(H,83,92)(H,84,99)(H,85,105)(H,86,96)(H,87,93)(H,88,94)(H,89,95)(H,90,100)(H,91,101).

What are the key properties of dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate?

dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 1570.80 g/mol, XLogP of 5.41, 48 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 155033844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).