methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate

C24H29N5O4 — CID 147613534

IUPACmethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1
InChIInChI=1S/C24H29N5O4/c1-15(28-23(31)20-12-19(14-26-20)17-6-4-3-5-7-17)22(30)27-13-16-8-10-18(11-9-16)21(25)29-24(32)33-2/h3-11,15,19-20,26H,12-14H2,1-2H3,(H,27,30)(H,28,31)(H2,25,29,32)/t15-,19-,20+/m0/s1
InChIKeyGCLRSTDBTWHZFI-RYGJVYDSSA-N
MW451.53 g/mol
LogP1.63
Rot. Bonds7

About methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate

methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 147613534) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
PubChem CID147613534
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Namemethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1
InChIInChI=1S/C24H29N5O4/c1-15(28-23(31)20-12-19(14-26-20)17-6-4-3-5-7-17)22(30)27-13-16-8-10-18(11-9-16)21(25)29-24(32)33-2/h3-11,15,19-20,26H,12-14H2,1-2H3,(H,27,30)(H,28,31)(H2,25,29,32)/t15-,19-,20+/m0/s1
InChIKeyGCLRSTDBTWHZFI-RYGJVYDSSA-N
XLogP1.63
TPSA132.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate?
The IUPAC name of methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 147613534) is methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1.
What is the InChIKey of methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate?
The InChIKey is GCLRSTDBTWHZFI-RYGJVYDSSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-15(28-23(31)20-12-19(14-26-20)17-6-4-3-5-7-17)22(30)27-13-16-8-10-18(11-9-16)21(25)29-24(32)33-2/h3-11,15,19-20,26H,12-14H2,1-2H3,(H,27,30)(H,28,31)(H2,25,29,32)/t15-,19-,20+/m0/s1.
What are the key properties of methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate?
methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 451.53 g/mol, XLogP of 1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 147613534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).