(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide

C23H28Cl2N4O4S — CID 508957

IUPAC(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H28Cl2N4O4S/c1-34(32,33)12-10-21(28-23(31)27-17-5-3-2-4-6-17)22(30)26-18-9-11-29(15-18)14-16-7-8-19(24)20(25)13-16/h2-8,13,18,21H,9-12,14-15H2,1H3,(H,26,30)(H2,27,28,31)/t18-,21-/m0/s1
InChIKeyGUEHLBQKDZPEDK-RXVVDRJESA-N
MW527.47 g/mol
LogP3.31
Rot. Bonds9

About (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide

(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 508957) has the molecular formula C23H28Cl2N4O4S and a molecular weight of 527.47 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
PubChem CID508957
Molecular FormulaC23H28Cl2N4O4S
Molecular Weight527.47 g/mol
Exact Mass526.12
IUPAC Name(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H28Cl2N4O4S/c1-34(32,33)12-10-21(28-23(31)27-17-5-3-2-4-6-17)22(30)26-18-9-11-29(15-18)14-16-7-8-19(24)20(25)13-16/h2-8,13,18,21H,9-12,14-15H2,1H3,(H,26,30)(H2,27,28,31)/t18-,21-/m0/s1
InChIKeyGUEHLBQKDZPEDK-RXVVDRJESA-N
XLogP3.31
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide (CID 508957) is (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide is CS(=O)(=O)CC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is GUEHLBQKDZPEDK-RXVVDRJESA-N. The full InChI is InChI=1S/C23H28Cl2N4O4S/c1-34(32,33)12-10-21(28-23(31)27-17-5-3-2-4-6-17)22(30)26-18-9-11-29(15-18)14-16-7-8-19(24)20(25)13-16/h2-8,13,18,21H,9-12,14-15H2,1H3,(H,26,30)(H2,27,28,31)/t18-,21-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide?
(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 527.47 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 508957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).