(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide

C24H30Cl2N4O3S2 — CID 3006338

IUPAC(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CC[C@H](NC(=S)NCc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C24H30Cl2N4O3S2/c1-35(32,33)12-10-22(29-24(34)27-14-17-5-3-2-4-6-17)23(31)28-19-9-11-30(16-19)15-18-7-8-20(25)21(26)13-18/h2-8,13,19,22H,9-12,14-16H2,1H3,(H,28,31)(H2,27,29,34)/t19-,22+/m1/s1
InChIKeyVRYHNQOSGXOHOI-KNQAVFIVSA-N
MW557.57 g/mol
LogP3.15
Rot. Bonds10

About (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide

(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide (PubChem CID 3006338) has the molecular formula C24H30Cl2N4O3S2 and a molecular weight of 557.57 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide
PubChem CID3006338
Molecular FormulaC24H30Cl2N4O3S2
Molecular Weight557.57 g/mol
Exact Mass556.11
IUPAC Name(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CC[C@H](NC(=S)NCc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C24H30Cl2N4O3S2/c1-35(32,33)12-10-22(29-24(34)27-14-17-5-3-2-4-6-17)23(31)28-19-9-11-30(16-19)15-18-7-8-20(25)21(26)13-18/h2-8,13,19,22H,9-12,14-16H2,1H3,(H,28,31)(H2,27,29,34)/t19-,22+/m1/s1
InChIKeyVRYHNQOSGXOHOI-KNQAVFIVSA-N
XLogP3.15
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide 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

N-(4-chlorobenzyl)-N~2~-[(1,1-dioxidotetrahydrothiophen-3-yl)carbamoyl]-L-valinamide
CID 42655606
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508737
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508934
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
CID 508936
3,4-dichloro-N-[(1S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508937
3,4-dichloro-N-[(1S)-1-[[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508938
(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
CID 508957
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508965
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508966
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508967
2,3-dichloro-N-[(1S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508972
3,5-dichloro-N-[(1S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide?
The IUPAC name of (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide (CID 3006338) is (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide.
What is the SMILES notation for (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide?
The canonical SMILES for (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide is CS(=O)(=O)CC[C@H](NC(=S)NCc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide?
The InChIKey is VRYHNQOSGXOHOI-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H30Cl2N4O3S2/c1-35(32,33)12-10-22(29-24(34)27-14-17-5-3-2-4-6-17)23(31)28-19-9-11-30(16-19)15-18-7-8-20(25)21(26)13-18/h2-8,13,19,22H,9-12,14-16H2,1H3,(H,28,31)(H2,27,29,34)/t19-,22+/m1/s1.
What are the key properties of (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide?
(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide has a molecular weight of 557.57 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 3006338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).