N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid

C62H85BN4O24Si — CID 169275890

IUPACN-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid
SMILESC=CCOC(=O)CCCOc1cc(NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(C(=O)NCCOCCOCCONB(C)O)c2)c(C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
InChIInChI=1S/C62H85BN4O24Si/c1-14-24-83-52(71)16-15-25-82-51-34-48(46(33-50(51)78-10)58(73)67-35-43(42-18-20-45(77-9)21-19-42)32-44(67)37-86-92(12,13)62(5,6)7)65-61(75)84-36-41-17-22-49(47(31-41)57(72)64-23-26-80-27-28-81-29-30-85-66-63(8)76)90-60-56(89-40(4)70)54(88-39(3)69)53(87-38(2)68)55(91-60)59(74)79-11/h14,17-22,31,33-35,44,53-56,60,66,76H,1,15-16,23-30,32,36-37H2,2-13H3,(H,64,72)(H,65,75)/t44-,53-,54-,55-,56+,60+/m0/s1
InChIKeyZBXDYCTZAYQWMB-LUUGEKABSA-N
MW1309.26 g/mol
LogP6.08
Rot. Bonds35

About N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid

N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid (PubChem CID 169275890) has the molecular formula C62H85BN4O24Si and a molecular weight of 1309.26 g/mol. Its IUPAC name is N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid
PubChem CID169275890
Molecular FormulaC62H85BN4O24Si
Molecular Weight1309.26 g/mol
Exact Mass1308.54
IUPAC NameN-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid
SMILESC=CCOC(=O)CCCOc1cc(NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(C(=O)NCCOCCOCCONB(C)O)c2)c(C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
InChIInChI=1S/C62H85BN4O24Si/c1-14-24-83-52(71)16-15-25-82-51-34-48(46(33-50(51)78-10)58(73)67-35-43(42-18-20-45(77-9)21-19-42)32-44(67)37-86-92(12,13)62(5,6)7)65-61(75)84-36-41-17-22-49(47(31-41)57(72)64-23-26-80-27-28-81-29-30-85-66-63(8)76)90-60-56(89-40(4)70)54(88-39(3)69)53(87-38(2)68)55(91-60)59(74)79-11/h14,17-22,31,33-35,44,53-56,60,66,76H,1,15-16,23-30,32,36-37H2,2-13H3,(H,64,72)(H,65,75)/t44-,53-,54-,55-,56+,60+/m0/s1
InChIKeyZBXDYCTZAYQWMB-LUUGEKABSA-N
XLogP6.08
TPSA334.57 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.26
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid?
The IUPAC name of N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid (CID 169275890) is N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid.
What is the SMILES notation for N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid?
The canonical SMILES for N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid is C=CCOC(=O)CCCOc1cc(NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(C(=O)NCCOCCOCCONB(C)O)c2)c(C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC.
What is the InChIKey of N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid?
The InChIKey is ZBXDYCTZAYQWMB-LUUGEKABSA-N. The full InChI is InChI=1S/C62H85BN4O24Si/c1-14-24-83-52(71)16-15-25-82-51-34-48(46(33-50(51)78-10)58(73)67-35-43(42-18-20-45(77-9)21-19-42)32-44(67)37-86-92(12,13)62(5,6)7)65-61(75)84-36-41-17-22-49(47(31-41)57(72)64-23-26-80-27-28-81-29-30-85-66-63(8)76)90-60-56(89-40(4)70)54(88-39(3)69)53(87-38(2)68)55(91-60)59(74)79-11/h14,17-22,31,33-35,44,53-56,60,66,76H,1,15-16,23-30,32,36-37H2,2-13H3,(H,64,72)(H,65,75)/t44-,53-,54-,55-,56+,60+/m0/s1.
What are the key properties of N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid?
N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid has a molecular weight of 1309.26 g/mol, XLogP of 6.08, 35 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid is sourced from PubChem (CID 169275890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).