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

C27H30Cl2N4O4S — CID 508977

IUPAC(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H30Cl2N4O4S/c1-38(36,37)14-12-25(32-27(35)31-24-8-4-6-19-5-2-3-7-21(19)24)26(34)30-20-11-13-33(17-20)16-18-9-10-22(28)23(29)15-18/h2-10,15,20,25H,11-14,16-17H2,1H3,(H,30,34)(H2,31,32,35)/t20-,25+/m1/s1
InChIKeyLJPJCJHKGYDVPI-NLFFAJNJSA-N
MW577.53 g/mol
LogP4.46
Rot. Bonds9

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

(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide (PubChem CID 508977) has the molecular formula C27H30Cl2N4O4S and a molecular weight of 577.53 g/mol. Its IUPAC name is (2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide
PubChem CID508977
Molecular FormulaC27H30Cl2N4O4S
Molecular Weight577.53 g/mol
Exact Mass576.14
IUPAC Name(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H30Cl2N4O4S/c1-38(36,37)14-12-25(32-27(35)31-24-8-4-6-19-5-2-3-7-21(19)24)26(34)30-20-11-13-33(17-20)16-18-9-10-22(28)23(29)15-18/h2-10,15,20,25H,11-14,16-17H2,1H3,(H,30,34)(H2,31,32,35)/t20-,25+/m1/s1
InChIKeyLJPJCJHKGYDVPI-NLFFAJNJSA-N
XLogP4.46
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide (CID 508977) is (2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide is CS(=O)(=O)CC[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide?
The InChIKey is LJPJCJHKGYDVPI-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4S/c1-38(36,37)14-12-25(32-27(35)31-24-8-4-6-19-5-2-3-7-21(19)24)26(34)30-20-11-13-33(17-20)16-18-9-10-22(28)23(29)15-18/h2-10,15,20,25H,11-14,16-17H2,1H3,(H,30,34)(H2,31,32,35)/t20-,25+/m1/s1.
What are the key properties of (2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide?
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide has a molecular weight of 577.53 g/mol, XLogP of 4.46, 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-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide is sourced from PubChem (CID 508977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).