(2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide

C21H21ClN4O3S — CID 97081838

IUPAC(2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide
SMILESNC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1sc2ccccc2c1Cl
InChIInChI=1S/C21H21ClN4O3S/c22-18-14-8-4-5-9-16(14)30-20(18)26-21(29)25-15(12-13-6-2-1-3-7-13)19(28)24-11-10-17(23)27/h1-9,15H,10-12H2,(H2,23,27)(H,24,28)(H2,25,26,29)/t15-/m1/s1
InChIKeyLXTUTXKIPILTIH-OAHLLOKOSA-N
MW444.94 g/mol
LogP3.28
Rot. Bonds8

About (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide

(2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide (PubChem CID 97081838) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide
PubChem CID97081838
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name(2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide
SMILESNC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1sc2ccccc2c1Cl
InChIInChI=1S/C21H21ClN4O3S/c22-18-14-8-4-5-9-16(14)30-20(18)26-21(29)25-15(12-13-6-2-1-3-7-13)19(28)24-11-10-17(23)27/h1-9,15H,10-12H2,(H2,23,27)(H,24,28)(H2,25,26,29)/t15-/m1/s1
InChIKeyLXTUTXKIPILTIH-OAHLLOKOSA-N
XLogP3.28
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide 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)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide
CID 97081841
3-phenyl-N-(2-phenylethyl)-2-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
CID 42702046
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761390
1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
CID 75444040
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate
CID 96542219
prop-2-enyl (2S)-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanoate
CID 40634959
N-benzyl-2-[(1-methylindazol-3-yl)carbamoylamino]-3-phenylpropanamide
CID 154868633
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-N-cyclopropyl-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanamide
CID 52506751
N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
CID 86921350
(2R)-N-(3-amino-3-oxopropyl)-2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-3-phenylpropanamide
CID 97015276

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide (CID 97081838) is (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide is NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1sc2ccccc2c1Cl.
What is the InChIKey of (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is LXTUTXKIPILTIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-18-14-8-4-5-9-16(14)30-20(18)26-21(29)25-15(12-13-6-2-1-3-7-13)19(28)24-11-10-17(23)27/h1-9,15H,10-12H2,(H2,23,27)(H,24,28)(H2,25,26,29)/t15-/m1/s1.
What are the key properties of (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide?
(2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 444.94 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-amino-3-oxopropyl)-2-[(3-chloro-1-benzothiophen-2-yl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 97081838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).