(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C26H29N3O4S — CID 175710910

IUPAC(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C26H29N3O4S/c1-17-13-14-20(28-26(31)24-12-7-15-29(24)34(3,32)33)16-23(17)25(30)27-18(2)21-11-6-9-19-8-4-5-10-22(19)21/h4-6,8-11,13-14,16,18,24H,7,12,15H2,1-3H3,(H,27,30)(H,28,31)/t18-,24+/m1/s1
InChIKeyRDDDLKWBHMLMJO-KOSHJBKYSA-N
MW479.60 g/mol
LogP4.00
Rot. Bonds6

About (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 175710910) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID175710910
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C26H29N3O4S/c1-17-13-14-20(28-26(31)24-12-7-15-29(24)34(3,32)33)16-23(17)25(30)27-18(2)21-11-6-9-19-8-4-5-10-22(19)21/h4-6,8-11,13-14,16,18,24H,7,12,15H2,1-3H3,(H,27,30)(H,28,31)/t18-,24+/m1/s1
InChIKeyRDDDLKWBHMLMJO-KOSHJBKYSA-N
XLogP4.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231716
2-methyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231465
5-(benzylcarbamoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231845
5-[[(2S)-2-amino-3-(methanesulfonamido)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231684
N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175710913
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[[(2S)-pyrrolidin-2-yl]methylamino]benzamide
CID 163231585
5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 163231879
5-(4-aminobutanoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231625
2-methyl-5-[1-(4-methylpiperazin-2-yl)ethenylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231750
5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231801
tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 164866070

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 175710910) is (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is RDDDLKWBHMLMJO-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-17-13-14-20(28-26(31)24-12-7-15-29(24)34(3,32)33)16-23(17)25(30)27-18(2)21-11-6-9-19-8-4-5-10-22(19)21/h4-6,8-11,13-14,16,18,24H,7,12,15H2,1-3H3,(H,27,30)(H,28,31)/t18-,24+/m1/s1.
What are the key properties of (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175710910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).