(2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide

C27H44N4O5S2 — CID 70043915

IUPAC(2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide
SMILESCc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@]2(C)NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIInChI=1S/C27H44N4O5S2/c1-20-8-6-7-9-23(20)30-13-15-31(16-14-30)38(35,36)19-27-12-10-21(25(27,2)3)18-26(27,4)29-24(32)22(28)11-17-37(5,33)34/h6-9,21-22H,10-19,28H2,1-5H3,(H,29,32)/t21-,22-,26-,27+/m0/s1
InChIKeyGEFXMBLIDKULDK-RGXZNCPUSA-N
MW568.81 g/mol
LogP1.91
Rot. Bonds9

About (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide

(2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide (PubChem CID 70043915) has the molecular formula C27H44N4O5S2 and a molecular weight of 568.81 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide
PubChem CID70043915
Molecular FormulaC27H44N4O5S2
Molecular Weight568.81 g/mol
Exact Mass568.28
IUPAC Name(2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide
SMILESCc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@]2(C)NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIInChI=1S/C27H44N4O5S2/c1-20-8-6-7-9-23(20)30-13-15-31(16-14-30)38(35,36)19-27-12-10-21(25(27,2)3)18-26(27,4)29-24(32)22(28)11-17-37(5,33)34/h6-9,21-22H,10-19,28H2,1-5H3,(H,29,32)/t21-,22-,26-,27+/m0/s1
InChIKeyGEFXMBLIDKULDK-RGXZNCPUSA-N
XLogP1.91
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.81
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[(1R,2S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 98104674
(2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 57108231
(2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide
CID 14981578
methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21476321
(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 10483039
2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine
CID 70050352
(2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide
CID 56978553
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10005694
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide (CID 70043915) is (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide is Cc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@]2(C)NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide?
The InChIKey is GEFXMBLIDKULDK-RGXZNCPUSA-N. The full InChI is InChI=1S/C27H44N4O5S2/c1-20-8-6-7-9-23(20)30-13-15-31(16-14-30)38(35,36)19-27-12-10-21(25(27,2)3)18-26(27,4)29-24(32)22(28)11-17-37(5,33)34/h6-9,21-22H,10-19,28H2,1-5H3,(H,29,32)/t21-,22-,26-,27+/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide?
(2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide has a molecular weight of 568.81 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide is sourced from PubChem (CID 70043915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).