tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate

C94H124N4O33 — CID 165015358

About tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate (PubChem CID 165015358) has the molecular formula C94H124N4O33 and a molecular weight of 1838.02 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate
• PubChem CID: 165015358
• Molecular Formula: C94H124N4O33
• Molecular Weight: 1838.02 g/mol
• Exact Mass: 1836.81
• IUPAC Name: tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate
• SMILES: C=C1C[C@@H](C2OCCO2)N(C(=O)c2cc(C)c(OCCCCCOc3cc(NC(=O)OCc4ccc(O[C@@H]5O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]5OC(C)=O)c(C(=O)CCCOC)c4)c(C(=O)N4CC(=C)C[C@H]4C4OCCO4)cc3OC)cc2NC(=O)OCc2ccc(O[C@@H]3O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(C(=O)CCCOCCOCCOCC(=O)OC(C)(C)C)c2)C1
• InChI: InChI=1S/C94H124N4O33/c1-53-40-72(88-117-36-37-118-88)97(48-53)86(106)66-42-55(3)78(46-70(66)95-92(108)121-50-65-25-27-77(130-91-85(128-63(11)102)83(126-61(9)100)57(5)59(7)124-91)69(44-65)75(104)23-21-29-112-32-33-113-34-35-114-52-81(105)131-94(12,13)14)115-30-18-17-19-31-116-80-47-71(67(45-79(80)111-16)87(107)98-49-54(2)41-73(98)89-119-38-39-120-89)96-93(109)122-51-64-24-26-76(68(43-64)74(103)22-20-28-110-15)129-90-84(127-62(10)101)82(125-60(8)99)56(4)58(6)123-90/h24-27,42-47,56-59,72-73,82-85,88-91H,1-2,17-23,28-41,48-52H2,3-16H3,(H,95,108)(H,96,109)/t56-,57-,58-,59-,72+,73+,82+,83+,84-,85-,90+,91+/m1/s1
• InChIKey: ODAIJFCIDQTPPM-NFOPHMGJSA-N
• XLogP: 11.63
• TPSA: 421.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.02
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate (CID 165015358) is tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate is C=C1C[C@@H](C2OCCO2)N(C(=O)c2cc(C)c(OCCCCCOc3cc(NC(=O)OCc4ccc(O[C@@H]5O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]5OC(C)=O)c(C(=O)CCCOC)c4)c(C(=O)N4CC(=C)C[C@H]4C4OCCO4)cc3OC)cc2NC(=O)OCc2ccc(O[C@@H]3O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(C(=O)CCCOCCOCCOCC(=O)OC(C)(C)C)c2)C1.

What is the InChIKey of tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate?

The InChIKey is ODAIJFCIDQTPPM-NFOPHMGJSA-N. The full InChI is InChI=1S/C94H124N4O33/c1-53-40-72(88-117-36-37-118-88)97(48-53)86(106)66-42-55(3)78(46-70(66)95-92(108)121-50-65-25-27-77(130-91-85(128-63(11)102)83(126-61(9)100)57(5)59(7)124-91)69(44-65)75(104)23-21-29-112-32-33-113-34-35-114-52-81(105)131-94(12,13)14)115-30-18-17-19-31-116-80-47-71(67(45-79(80)111-16)87(107)98-49-54(2)41-73(98)89-119-38-39-120-89)96-93(109)122-51-64-24-26-76(68(43-64)74(103)22-20-28-110-15)129-90-84(127-62(10)101)82(125-60(8)99)56(4)58(6)123-90/h24-27,42-47,56-59,72-73,82-85,88-91H,1-2,17-23,28-41,48-52H2,3-16H3,(H,95,108)(H,96,109)/t56-,57-,58-,59-,72+,73+,82+,83+,84-,85-,90+,91+/m1/s1.

What are the key properties of tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate has a molecular weight of 1838.02 g/mol, XLogP of 11.63, 45 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[4-[2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-5-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 165015358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).