benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid

C212H342N24O49 — CID 162136389

About benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid

benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid (PubChem CID 162136389) has the molecular formula C212H342N24O49 and a molecular weight of 4011.19 g/mol. Its IUPAC name is benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid
• PubChem CID: 162136389
• Molecular Formula: C212H342N24O49
• Molecular Weight: 4011.19 g/mol
• Exact Mass: 4008.50
• IUPAC Name: benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid
• SMILES: CCC1OC(OCCCCCCNC(=O)CCC(NC(=O)c2cc(OCCNC(=O)OCc3ccccc3)cc(C(=O)NC(CCC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)C(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)CCC(NC(=O)c2cc(OCCNCCCCCCN3C(=O)C=CC3=O)cc(C(=O)NC(CCC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)C(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(NC(C)=O)C(C)C1C.O=C(NCCOc1cc(C(=O)O)cc(C(=O)O)c1)OCc1ccccc1
• InChI: InChI=1S/C98H166N12O21.C96H159N11O21.C18H17NO7/c1-17-79-62(5)66(9)87(104-70(13)111)95(128-79)124-54-37-27-22-32-48-100-83(115)43-41-77(93(121)102-50-34-24-29-39-56-126-97-89(106-72(15)113)68(11)64(7)81(19-3)130-97)108-91(119)74-59-75(61-76(60-74)123-58-52-99-47-31-21-26-36-53-110-85(117)45-46-86(110)118)92(120)109-78(94(122)103-51-35-25-30-40-57-127-98-90(107-73(16)114)69(12)65(8)82(20-4)131-98)42-44-84(116)101-49-33-23-28-38-55-125-96-88(105-71(14)112)67(10)63(6)80(18-2)129-96;1-17-78-60(5)64(9)84(102-68(13)108)92(125-78)120-51-36-25-21-32-46-97-82(112)44-42-76(90(116)99-48-34-23-27-38-53-122-94-86(104-70(15)110)66(11)62(7)80(19-3)127-94)106-88(114)73-56-74(58-75(57-73)119-55-50-101-96(118)124-59-72-40-30-29-31-41-72)89(115)107-77(91(117)100-49-35-24-28-39-54-123-95-87(105-71(16)111)67(12)63(8)81(20-4)128-95)43-45-83(113)98-47-33-22-26-37-52-121-93-85(103-69(14)109)65(10)61(6)79(18-2)126-93;20-16(21)13-8-14(17(22)23)10-15(9-13)25-7-6-19-18(24)26-11-12-4-2-1-3-5-12/h45-46,59-69,77-82,87-90,95-99H,17-44,47-58H2,1-16H3,(H,100,115)(H,101,116)(H,102,121)(H,103,122)(H,104,111)(H,105,112)(H,106,113)(H,107,114)(H,108,119)(H,109,120);29-31,40-41,56-58,60-67,76-81,84-87,92-95H,17-28,32-39,42-55,59H2,1-16H3,(H,97,112)(H,98,113)(H,99,116)(H,100,117)(H,101,118)(H,102,108)(H,103,109)(H,104,110)(H,105,111)(H,106,114)(H,107,115);1-5,8-10H,6-7,11H2,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: ZJIQFQYIXZLSGB-UHFFFAOYSA-N
• XLogP: 23.87
• TPSA: 958.04 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 48
• Rotatable Bonds: 129
• Heavy Atoms: 285
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4011.19
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid?

The IUPAC name of benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid (CID 162136389) is benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid?

The canonical SMILES for benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid is CCC1OC(OCCCCCCNC(=O)CCC(NC(=O)c2cc(OCCNC(=O)OCc3ccccc3)cc(C(=O)NC(CCC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)C(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(NC(C)=O)C(C)C1C.CCC1OC(OCCCCCCNC(=O)CCC(NC(=O)c2cc(OCCNCCCCCCN3C(=O)C=CC3=O)cc(C(=O)NC(CCC(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)C(=O)NCCCCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)c2)C(=O)NCCCCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(NC(C)=O)C(C)C1C.O=C(NCCOc1cc(C(=O)O)cc(C(=O)O)c1)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid?

The InChIKey is ZJIQFQYIXZLSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H166N12O21.C96H159N11O21.C18H17NO7/c1-17-79-62(5)66(9)87(104-70(13)111)95(128-79)124-54-37-27-22-32-48-100-83(115)43-41-77(93(121)102-50-34-24-29-39-56-126-97-89(106-72(15)113)68(11)64(7)81(19-3)130-97)108-91(119)74-59-75(61-76(60-74)123-58-52-99-47-31-21-26-36-53-110-85(117)45-46-86(110)118)92(120)109-78(94(122)103-51-35-25-30-40-57-127-98-90(107-73(16)114)69(12)65(8)82(20-4)131-98)42-44-84(116)101-49-33-23-28-38-55-125-96-88(105-71(14)112)67(10)63(6)80(18-2)129-96;1-17-78-60(5)64(9)84(102-68(13)108)92(125-78)120-51-36-25-21-32-46-97-82(112)44-42-76(90(116)99-48-34-23-27-38-53-122-94-86(104-70(15)110)66(11)62(7)80(19-3)127-94)106-88(114)73-56-74(58-75(57-73)119-55-50-101-96(118)124-59-72-40-30-29-31-41-72)89(115)107-77(91(117)100-49-35-24-28-39-54-123-95-87(105-71(16)111)67(12)63(8)81(20-4)128-95)43-45-83(113)98-47-33-22-26-37-52-121-93-85(103-69(14)109)65(10)61(6)79(18-2)126-93;20-16(21)13-8-14(17(22)23)10-15(9-13)25-7-6-19-18(24)26-11-12-4-2-1-3-5-12/h45-46,59-69,77-82,87-90,95-99H,17-44,47-58H2,1-16H3,(H,100,115)(H,101,116)(H,102,121)(H,103,122)(H,104,111)(H,105,112)(H,106,113)(H,107,114)(H,108,119)(H,109,120);29-31,40-41,56-58,60-67,76-81,84-87,92-95H,17-28,32-39,42-55,59H2,1-16H3,(H,97,112)(H,98,113)(H,99,116)(H,100,117)(H,101,118)(H,102,108)(H,103,109)(H,104,110)(H,105,111)(H,106,114)(H,107,115);1-5,8-10H,6-7,11H2,(H,19,24)(H,20,21)(H,22,23).

What are the key properties of benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid?

benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 4011.19 g/mol, XLogP of 23.87, 129 rotatable bonds, 25 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 162136389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).