ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C33H37Cl2N5O8S2 — CID 11960860

About ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 11960860) has the molecular formula C33H37Cl2N5O8S2 and a molecular weight of 766.73 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 11960860
• Molecular Formula: C33H37Cl2N5O8S2
• Molecular Weight: 766.73 g/mol
• Exact Mass: 765.15
• IUPAC Name: ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](NC2CCC2)CN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C33H37Cl2N5O8S2/c1-3-48-33(43)28(14-20-10-12-22(13-11-20)38-32(42)30-26(34)17-36-18-27(30)35)39-31(41)29-15-23(37-21-6-4-7-21)19-40(29)50(46,47)25-9-5-8-24(16-25)49(2,44)45/h5,8-13,16-18,21,23,28-29,37H,3-4,6-7,14-15,19H2,1-2H3,(H,38,42)(H,39,41)/t23-,28-,29-/m0/s1
• InChIKey: ZSPVETKTXDJNJJ-OIFPXGRLSA-N
• XLogP: 3.61
• TPSA: 180.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.73
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 11960860) is ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](NC2CCC2)CN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1.

What is the InChIKey of ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The InChIKey is ZSPVETKTXDJNJJ-OIFPXGRLSA-N. The full InChI is InChI=1S/C33H37Cl2N5O8S2/c1-3-48-33(43)28(14-20-10-12-22(13-11-20)38-32(42)30-26(34)17-36-18-27(30)35)39-31(41)29-15-23(37-21-6-4-7-21)19-40(29)50(46,47)25-9-5-8-24(16-25)49(2,44)45/h5,8-13,16-18,21,23,28-29,37H,3-4,6-7,14-15,19H2,1-2H3,(H,38,42)(H,39,41)/t23-,28-,29-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 766.73 g/mol, XLogP of 3.61, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 11960860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).