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

C48H64N6O14S2 — CID 126757664

IUPACtert-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
SMILESC=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(C)(C)C[C@H]4CO)cc3OC)cc2NC(=O)OC[C@@H](C)SSc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C48H64N6O14S2/c1-29-17-32(25-55)52(24-29)43(57)34-18-38(63-8)40(20-36(34)50-45(59)67-27-30(2)69-70-42-14-13-31(23-49-42)54(61)62)65-15-11-10-12-16-66-41-21-37(51-46(60)68-47(3,4)5)35(19-39(41)64-9)44(58)53-28-48(6,7)22-33(53)26-56/h13-14,18-21,23,30,32-33,55-56H,1,10-12,15-17,22,24-28H2,2-9H3,(H,50,59)(H,51,60)/t30-,32+,33+/m1/s1
InChIKeyIRJWLSGQUQIUEB-JXFVGPSASA-N
MW1013.20 g/mol
LogP8.36
Rot. Bonds22

About 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

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 (PubChem CID 126757664) has the molecular formula C48H64N6O14S2 and a molecular weight of 1013.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126757664
Molecular FormulaC48H64N6O14S2
Molecular Weight1013.20 g/mol
Exact Mass1012.39
IUPAC Nametert-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
SMILESC=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(C)(C)C[C@H]4CO)cc3OC)cc2NC(=O)OC[C@@H](C)SSc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C48H64N6O14S2/c1-29-17-32(25-55)52(24-29)43(57)34-18-38(63-8)40(20-36(34)50-45(59)67-27-30(2)69-70-42-14-13-31(23-49-42)54(61)62)65-15-11-10-12-16-66-41-21-37(51-46(60)68-47(3,4)5)35(19-39(41)64-9)44(58)53-28-48(6,7)22-33(53)26-56/h13-14,18-21,23,30,32-33,55-56H,1,10-12,15-17,22,24-28H2,2-9H3,(H,50,59)(H,51,60)/t30-,32+,33+/m1/s1
InChIKeyIRJWLSGQUQIUEB-JXFVGPSASA-N
XLogP8.36
TPSA250.69 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.20
LogP ≤ 58.36
H-Bond Donors ≤ 54
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
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
[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
2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 154621478
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-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 159526892
tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 134254640
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
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
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
tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 159333850
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(C)(C)C[C@H]4CO)cc3OC)cc2NC(=O)OC[C@@H](C)SSc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 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?
The InChIKey is IRJWLSGQUQIUEB-JXFVGPSASA-N. The full InChI is InChI=1S/C48H64N6O14S2/c1-29-17-32(25-55)52(24-29)43(57)34-18-38(63-8)40(20-36(34)50-45(59)67-27-30(2)69-70-42-14-13-31(23-49-42)54(61)62)65-15-11-10-12-16-66-41-21-37(51-46(60)68-47(3,4)5)35(19-39(41)64-9)44(58)53-28-48(6,7)22-33(53)26-56/h13-14,18-21,23,30,32-33,55-56H,1,10-12,15-17,22,24-28H2,2-9H3,(H,50,59)(H,51,60)/t30-,32+,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1013.20 g/mol, XLogP of 8.36, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126757664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).