(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide

C22H27IN4O2 — CID 58843181

IUPAC(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(Nc1ccc(I)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCN1CCCC1
InChIInChI=1S/C22H27IN4O2/c23-18-8-10-19(11-9-18)25-22(29)26-20(16-17-6-2-1-3-7-17)21(28)24-12-15-27-13-4-5-14-27/h1-3,6-11,20H,4-5,12-16H2,(H,24,28)(H2,25,26,29)/t20-/m0/s1
InChIKeyNRLPLWZSAVMUBN-FQEVSTJZSA-N
MW506.39 g/mol
LogP3.24
Rot. Bonds8

About (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide

(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 58843181) has the molecular formula C22H27IN4O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID58843181
Molecular FormulaC22H27IN4O2
Molecular Weight506.39 g/mol
Exact Mass506.12
IUPAC Name(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(Nc1ccc(I)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCN1CCCC1
InChIInChI=1S/C22H27IN4O2/c23-18-8-10-19(11-9-18)25-22(29)26-20(16-17-6-2-1-3-7-17)21(28)24-12-15-27-13-4-5-14-27/h1-3,6-11,20H,4-5,12-16H2,(H,24,28)(H2,25,26,29)/t20-/m0/s1
InChIKeyNRLPLWZSAVMUBN-FQEVSTJZSA-N
XLogP3.24
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
ethyl 4-[[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 42701999
3-phenyl-N-(2-phenylethyl)-2-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
CID 42702046
4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 58843179
4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 72753695
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 143047113
(2R)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-pentyl-3-phenylpropanamide
CID 137435183
2-amino-3-phenyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]propanamide
CID 119862104
2-[(3-cyanophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 42724418
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 58843181) is (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(Nc1ccc(I)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCN1CCCC1.
What is the InChIKey of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is NRLPLWZSAVMUBN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27IN4O2/c23-18-8-10-19(11-9-18)25-22(29)26-20(16-17-6-2-1-3-7-17)21(28)24-12-15-27-13-4-5-14-27/h1-3,6-11,20H,4-5,12-16H2,(H,24,28)(H2,25,26,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 506.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 58843181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).