methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C30H32FN5O4 — CID 59921982

IUPACmethyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC)C(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C30H32FN5O4/c1-40-30(39)35-26(25(20-9-4-2-5-10-20)21-11-6-3-7-12-21)29(38)36-16-8-13-24(36)28(37)34-18-19-14-15-22(27(32)33)23(31)17-19/h2-7,9-12,14-15,17,24-26H,8,13,16,18H2,1H3,(H3,32,33)(H,34,37)(H,35,39)/t24-,26?/m0/s1
InChIKeyQIWNRJQVTYAZPP-QSAPEBAKSA-N
MW545.62 g/mol
LogP3.27
Rot. Bonds9

About methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 59921982) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID59921982
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Namemethyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC)C(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C30H32FN5O4/c1-40-30(39)35-26(25(20-9-4-2-5-10-20)21-11-6-3-7-12-21)29(38)36-16-8-13-24(36)28(37)34-18-19-14-15-22(27(32)33)23(31)17-19/h2-7,9-12,14-15,17,24-26H,8,13,16,18H2,1H3,(H3,32,33)(H,34,37)(H,35,39)/t24-,26?/m0/s1
InChIKeyQIWNRJQVTYAZPP-QSAPEBAKSA-N
XLogP3.27
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 10453194
3-Cyclohexyl-D-Alanyl-N-[(4-Carbamimidoylphenyl)methyl]-L-Prolinamide
CID 127053575
Kbw2L5CY92
CID 46905277
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 135559053
Mhf7LQ42PV
CID 9850497
MeOCO-D-Dip-Pro-NHBn(4-amidino)
CID 10165269
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 44237085
1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 44237084
1-(2-Methanesulfonylamino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 10119957
(2S)-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 10188053
HOCOCH2-D-Dip-Pro-NHBn(4-amidino)
CID 10208564
(2S)-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 10303315

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 59921982) is methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC)C(c2ccccc2)c2ccccc2)cc1F.
What is the InChIKey of methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is QIWNRJQVTYAZPP-QSAPEBAKSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-40-30(39)35-26(25(20-9-4-2-5-10-20)21-11-6-3-7-12-21)29(38)36-16-8-13-24(36)28(37)34-18-19-14-15-22(27(32)33)23(31)17-19/h2-7,9-12,14-15,17,24-26H,8,13,16,18H2,1H3,(H3,32,33)(H,34,37)(H,35,39)/t24-,26?/m0/s1.
What are the key properties of methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 545.62 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 59921982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).