2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal

C36H47Cl4N7O7S2 — CID 87468385

IUPAC2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal
SMILESC[C@@H](N)[C@@H]1CN(C(C=O)(C(=O)[C@@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)C[C@@H]2c2ccc(Cl)c(Cl)c2)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H47Cl4N7O7S2/c1-23(41)26-20-45(21-28(26)25-5-7-31(38)33(40)17-25)36(22-48,44-10-14-47(15-11-44)56(3,53)54)34(49)29-19-43(18-27(29)24-4-6-30(37)32(39)16-24)35(50)42-8-12-46(13-9-42)55(2,51)52/h4-7,16-17,22-23,26-29H,8-15,18-21,41H2,1-3H3/t23-,26+,27-,28-,29-,36?/m1/s1
InChIKeyRTNWCZLMAXSAKU-QNRNDCETSA-N
MW895.76 g/mol
LogP3.12
Rot. Bonds10

About 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal

2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal (PubChem CID 87468385) has the molecular formula C36H47Cl4N7O7S2 and a molecular weight of 895.76 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal.

Molecular Properties

Compound Name2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal
PubChem CID87468385
Molecular FormulaC36H47Cl4N7O7S2
Molecular Weight895.76 g/mol
Exact Mass893.17
IUPAC Name2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal
SMILESC[C@@H](N)[C@@H]1CN(C(C=O)(C(=O)[C@@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)C[C@@H]2c2ccc(Cl)c(Cl)c2)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H47Cl4N7O7S2/c1-23(41)26-20-45(21-28(26)25-5-7-31(38)33(40)17-25)36(22-48,44-10-14-47(15-11-44)56(3,53)54)34(49)29-19-43(18-27(29)24-4-6-30(37)32(39)16-24)35(50)42-8-12-46(13-9-42)55(2,51)52/h4-7,16-17,22-23,26-29H,8-15,18-21,41H2,1-3H3/t23-,26+,27-,28-,29-,36?/m1/s1
InChIKeyRTNWCZLMAXSAKU-QNRNDCETSA-N
XLogP3.12
TPSA164.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500895.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal 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

(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide
CID 69081894
[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 163598443
[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68564770
6-[1-[4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67327849
tert-butyl N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67026416
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide
CID 143913056
[3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327281
N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 67327283
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal?
The IUPAC name of 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal (CID 87468385) is 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal.
What is the SMILES notation for 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal?
The canonical SMILES for 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal is C[C@@H](N)[C@@H]1CN(C(C=O)(C(=O)[C@@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)C[C@@H]2c2ccc(Cl)c(Cl)c2)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal?
The InChIKey is RTNWCZLMAXSAKU-QNRNDCETSA-N. The full InChI is InChI=1S/C36H47Cl4N7O7S2/c1-23(41)26-20-45(21-28(26)25-5-7-31(38)33(40)17-25)36(22-48,44-10-14-47(15-11-44)56(3,53)54)34(49)29-19-43(18-27(29)24-4-6-30(37)32(39)16-24)35(50)42-8-12-46(13-9-42)55(2,51)52/h4-7,16-17,22-23,26-29H,8-15,18-21,41H2,1-3H3/t23-,26+,27-,28-,29-,36?/m1/s1.
What are the key properties of 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal?
2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal has a molecular weight of 895.76 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal is sourced from PubChem (CID 87468385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).