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

C31H35N5O4 — CID 59921997

IUPACmethyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)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)cc1C
InChIInChI=1S/C31H35N5O4/c1-20-18-21(15-16-24(20)28(32)33)19-34-29(37)25-14-9-17-36(25)30(38)27(35-31(39)40-2)26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-16,18,25-27H,9,14,17,19H2,1-2H3,(H3,32,33)(H,34,37)(H,35,39)/t25-,27?/m0/s1
InChIKeyFPGAVFFKKDUTAY-PVCWFJFTSA-N
MW541.65 g/mol
LogP3.44
Rot. Bonds9

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

methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 59921997) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID59921997
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Namemethyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)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)cc1C
InChIInChI=1S/C31H35N5O4/c1-20-18-21(15-16-24(20)28(32)33)19-34-29(37)25-14-9-17-36(25)30(38)27(35-31(39)40-2)26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-16,18,25-27H,9,14,17,19H2,1-2H3,(H3,32,33)(H,34,37)(H,35,39)/t25-,27?/m0/s1
InChIKeyFPGAVFFKKDUTAY-PVCWFJFTSA-N
XLogP3.44
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 59921997) is methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)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-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)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)cc1C.
What is the InChIKey of methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is FPGAVFFKKDUTAY-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-20-18-21(15-16-24(20)28(32)33)19-34-29(37)25-14-9-17-36(25)30(38)27(35-31(39)40-2)26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-16,18,25-27H,9,14,17,19H2,1-2H3,(H3,32,33)(H,34,37)(H,35,39)/t25-,27?/m0/s1.
What are the key properties of methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[(2S)-2-[(4-carbamimidoyl-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 541.65 g/mol, XLogP of 3.44, 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-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 59921997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).