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

C23H29ClN4O4S — CID 508958

IUPAC(2S)-N-[(3S)-1-[(4-chlorophenyl)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)cc2)C1
InChIInChI=1S/C23H29ClN4O4S/c1-33(31,32)14-12-21(27-23(30)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)(H2,26,27,30)/t20-,21-/m0/s1
InChIKeyKDPKEAPRKRLWOZ-SFTDATJTSA-N
MW493.03 g/mol
LogP2.66
Rot. Bonds9

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

(2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 508958) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
PubChem CID508958
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name(2S)-N-[(3S)-1-[(4-chlorophenyl)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)cc2)C1
InChIInChI=1S/C23H29ClN4O4S/c1-33(31,32)14-12-21(27-23(30)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)(H2,26,27,30)/t20-,21-/m0/s1
InChIKeyKDPKEAPRKRLWOZ-SFTDATJTSA-N
XLogP2.66
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 52.66
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-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide (CID 508958) is (2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-[(3S)-1-[(4-chlorophenyl)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)cc2)C1.
What is the InChIKey of (2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is KDPKEAPRKRLWOZ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c1-33(31,32)14-12-21(27-23(30)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)(H2,26,27,30)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide?
(2S)-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 493.03 g/mol, XLogP of 2.66, 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-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 508958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).