(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide

C22H26ClN5O5S — CID 137348144

IUPAC(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide
SMILES[H]/N=C/CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NS(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10+/t18-,20-/m0/s1
InChIKeyRAJSHKUFRQXBIW-RXPUKQNLSA-N
MW508.00 g/mol
LogP0.54
Rot. Bonds12

About (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 137348144) has the molecular formula C22H26ClN5O5S and a molecular weight of 508.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide
PubChem CID137348144
Molecular FormulaC22H26ClN5O5S
Molecular Weight508.00 g/mol
Exact Mass507.13
IUPAC Name(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide
SMILES[H]/N=C/CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NS(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10+/t18-,20-/m0/s1
InChIKeyRAJSHKUFRQXBIW-RXPUKQNLSA-N
XLogP0.54
TPSA157.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-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)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide
CID 118720238
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 4884539
(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 118711628
(2S)-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3,3-dimethyl-N-[2-[[(E)-3-methylsulfonylprop-2-enyl]amino]-2-oxoethyl]butanamide
CID 118720237
(2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 122184831
(3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide
CID 127041612
N-[(3-chlorophenyl)methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16300916
N-[(4-chlorophenyl)-phenylmethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17411385
(2R)-2-(3,5-dichlorophenyl)-N-[2-(diethylsulfamoyl)ethyl]-2-(dimethylamino)acetamide
CID 97028480
deamino-Phg(3-Cl)-Phe(4-CF3)-NHTf
CID 87378329
deamino-Phg(3-Cl)-DL-Phe(4-CF3)-NHTf
CID 87378330
(2S)-N-[2-[(2-amino-2-sulfanylethyl)amino]-2-oxoethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-3-phenylpropanamide
CID 77232207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide (CID 137348144) is (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide is [H]/N=C/CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NS(C)(=O)=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is RAJSHKUFRQXBIW-RXPUKQNLSA-N. The full InChI is InChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10+/t18-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 508.00 g/mol, XLogP of 0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(2-iminoethylamino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 137348144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).