N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid

C45H57BN6O13S2 — CID 154612651

IUPACN-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid
SMILESC=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCC4(SSc5ccc([N+](=O)[O-])cn5)CCC4)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NB(C)O)C1
InChIInChI=1S/C45H57BN6O13S2/c1-28-16-31(25-53)50(23-28)42(55)33-18-37(61-4)39(20-35(33)48-44(57)65-27-45(12-9-13-45)67-66-41-11-10-30(22-47-41)52(59)60)63-14-7-6-8-15-64-40-21-36(49-46(3)58)34(19-38(40)62-5)43(56)51-24-29(2)17-32(51)26-54/h10-11,18-22,31-32,49,53-54,58H,1-2,6-9,12-17,23-27H2,3-5H3,(H,48,57)/t31-,32-/m0/s1
InChIKeyMAGGKMNLAQMCQY-ACHIHNKUSA-N
MW964.93 g/mol
LogP6.59
Rot. Bonds23

About N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid

N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid (PubChem CID 154612651) has the molecular formula C45H57BN6O13S2 and a molecular weight of 964.93 g/mol. Its IUPAC name is N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid
PubChem CID154612651
Molecular FormulaC45H57BN6O13S2
Molecular Weight964.93 g/mol
Exact Mass964.35
IUPAC NameN-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid
SMILESC=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCC4(SSc5ccc([N+](=O)[O-])cn5)CCC4)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NB(C)O)C1
InChIInChI=1S/C45H57BN6O13S2/c1-28-16-31(25-53)50(23-28)42(55)33-18-37(61-4)39(20-35(33)48-44(57)65-27-45(12-9-13-45)67-66-41-11-10-30(22-47-41)52(59)60)63-14-7-6-8-15-64-40-21-36(49-46(3)58)34(19-38(40)62-5)43(56)51-24-29(2)17-32(51)26-54/h10-11,18-22,31-32,49,53-54,58H,1-2,6-9,12-17,23-27H2,3-5H3,(H,48,57)/t31-,32-/m0/s1
InChIKeyMAGGKMNLAQMCQY-ACHIHNKUSA-N
XLogP6.59
TPSA244.62 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.93
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid with MolForge

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Related Compounds

[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 126757681
tert-butyl N-[2-[(2S)-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 126757664
[(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butyl] (6S,6aS)-3-[5-[[(6R,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butyl] N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 159511528
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 129062087
2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate;2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 158101963
N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenecyclopentanecarbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenecyclopentanecarbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[5-[4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenecyclopentanecarbonyl]-2-methoxy-5-[[(2S)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenecyclopentanecarbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2R)-2-(hydroxymethyl)-4-methylidenecyclopentanecarbonyl]-5-[5-[4-[(2R)-2-(hydroxymethyl)-4-methylidenecyclopentanecarbonyl]-2-methoxy-5-[[(2S)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid;(2S)-2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2S)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] carbonochloridate
CID 159323686
(2S)-1-[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylic acid;[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;deuterio(fluoro)methane;[4-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;methyl (2S)-1-[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate;5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-[(5-nitro-2-pyridinyl)disulfanyl]ethanol;2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl carbonochloridate;2-sulfanylethanol
CID 159640334
N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide
CID 158691232
[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;[4-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 158105534
[2-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamic acid
CID 122639531
[(2R)-1-[4-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(phenylmethoxycarbonylamino)phenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 175911670
tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 157411418

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid?
The IUPAC name of N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid (CID 154612651) is N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid?
The canonical SMILES for N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid is C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OCC4(SSc5ccc([N+](=O)[O-])cn5)CCC4)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NB(C)O)C1.
What is the InChIKey of N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid?
The InChIKey is MAGGKMNLAQMCQY-ACHIHNKUSA-N. The full InChI is InChI=1S/C45H57BN6O13S2/c1-28-16-31(25-53)50(23-28)42(55)33-18-37(61-4)39(20-35(33)48-44(57)65-27-45(12-9-13-45)67-66-41-11-10-30(22-47-41)52(59)60)63-14-7-6-8-15-64-40-21-36(49-46(3)58)34(19-38(40)62-5)43(56)51-24-29(2)17-32(51)26-54/h10-11,18-22,31-32,49,53-54,58H,1-2,6-9,12-17,23-27H2,3-5H3,(H,48,57)/t31-,32-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid?
N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid has a molecular weight of 964.93 g/mol, XLogP of 6.59, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid is sourced from PubChem (CID 154612651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).