tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C36H43N5O6 — CID 175306394

IUPACtert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)C(C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H43N5O6/c1-23-10-9-13-28(18-23)29-19-30(41(21-29)35(45)47-36(3,4)5)33(43)39-24(2)32(42)38-20-25-14-16-27(17-15-25)31(37)40-34(44)46-22-26-11-7-6-8-12-26/h6-18,24,29-30H,19-22H2,1-5H3,(H,38,42)(H,39,43)(H2,37,40,44)/t24?,29-,30+/m0/s1
InChIKeyVVXSIFUBZXMWGM-ZWBSKDEBSA-N
MW641.77 g/mol
LogP5.16
Rot. Bonds9

About tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 175306394) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID175306394
Molecular FormulaC36H43N5O6
Molecular Weight641.77 g/mol
Exact Mass641.32
IUPAC Nametert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)C(C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H43N5O6/c1-23-10-9-13-28(18-23)29-19-30(41(21-29)35(45)47-36(3,4)5)33(43)39-24(2)32(42)38-20-25-14-16-27(17-15-25)31(37)40-34(44)46-22-26-11-7-6-8-12-26/h6-18,24,29-30H,19-22H2,1-5H3,(H,38,42)(H,39,43)(H2,37,40,44)/t24?,29-,30+/m0/s1
InChIKeyVVXSIFUBZXMWGM-ZWBSKDEBSA-N
XLogP5.16
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[[[(2S)-2-[[(1R,3R)-3-(3-methylphenyl)cyclopentanecarbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate;benzyl N-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 162072807
[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate
CID 175306349
tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 175552137
tert-butyl (2R,4S)-2-[[(2S)-1-[[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 174042084
tert-butyl (3R)-3-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508335
tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 175322113
(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794
tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 175552150
benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159529924
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride
CID 156653824
tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 153286696

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 175306394) is tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)C(C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VVXSIFUBZXMWGM-ZWBSKDEBSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-23-10-9-13-28(18-23)29-19-30(41(21-29)35(45)47-36(3,4)5)33(43)39-24(2)32(42)38-20-25-14-16-27(17-15-25)31(37)40-34(44)46-22-26-11-7-6-8-12-26/h6-18,24,29-30H,19-22H2,1-5H3,(H,38,42)(H,39,43)(H2,37,40,44)/t24?,29-,30+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 641.77 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175306394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).