(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide

C23H29ClN4O3S2 — CID 3006326

IUPAC(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide
SMILESCS(=O)(=O)CC[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H29ClN4O3S2/c1-33(30,31)14-12-21(27-23(32)26-19-5-3-2-4-6-19)22(29)25-20-11-13-28(16-20)15-17-7-9-18(24)10-8-17/h2-10,20-21H,11-16H2,1H3,(H,25,29)(H2,26,27,32)/t20-,21+/m1/s1
InChIKeyOOUVXBMYSORWNS-RTWAWAEBSA-N
MW509.10 g/mol
LogP2.82
Rot. Bonds9

About (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide

(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide (PubChem CID 3006326) has the molecular formula C23H29ClN4O3S2 and a molecular weight of 509.10 g/mol. Its IUPAC name is (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide
PubChem CID3006326
Molecular FormulaC23H29ClN4O3S2
Molecular Weight509.10 g/mol
Exact Mass508.14
IUPAC Name(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide
SMILESCS(=O)(=O)CC[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H29ClN4O3S2/c1-33(30,31)14-12-21(27-23(32)26-19-5-3-2-4-6-19)22(29)25-20-11-13-28(16-20)15-17-7-9-18(24)10-8-17/h2-10,20-21H,11-16H2,1H3,(H,25,29)(H2,26,27,32)/t20-,21+/m1/s1
InChIKeyOOUVXBMYSORWNS-RTWAWAEBSA-N
XLogP2.82
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.10
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide?
The IUPAC name of (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide (CID 3006326) is (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide?
The canonical SMILES for (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide is CS(=O)(=O)CC[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide?
The InChIKey is OOUVXBMYSORWNS-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29ClN4O3S2/c1-33(30,31)14-12-21(27-23(32)26-19-5-3-2-4-6-19)22(29)25-20-11-13-28(16-20)15-17-7-9-18(24)10-8-17/h2-10,20-21H,11-16H2,1H3,(H,25,29)(H2,26,27,32)/t20-,21+/m1/s1.
What are the key properties of (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide?
(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide has a molecular weight of 509.10 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide is sourced from PubChem (CID 3006326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).