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

C33H39Cl2N5O8S2 — CID 69000899

IUPACethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C(NC(C)(C)C)CCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C33H39Cl2N5O8S2/c1-6-48-32(43)27(16-20-10-12-21(13-11-20)37-30(41)28-24(34)18-36-19-25(28)35)38-31(42)29-26(39-33(2,3)4)14-15-40(29)50(46,47)23-9-7-8-22(17-23)49(5,44)45/h7-13,17-19,26-27,29,39H,6,14-16H2,1-5H3,(H,37,41)(H,38,42)/t26?,27-,29-/m0/s1
InChIKeyXRMJFGCAODUKDA-NAUKPKSFSA-N
MW768.74 g/mol
LogP3.85
Rot. Bonds12

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

ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 69000899) has the molecular formula C33H39Cl2N5O8S2 and a molecular weight of 768.74 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
PubChem CID69000899
Molecular FormulaC33H39Cl2N5O8S2
Molecular Weight768.74 g/mol
Exact Mass767.16
IUPAC Nameethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C(NC(C)(C)C)CCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C33H39Cl2N5O8S2/c1-6-48-32(43)27(16-20-10-12-21(13-11-20)37-30(41)28-24(34)18-36-19-25(28)35)38-31(42)29-26(39-33(2,3)4)14-15-40(29)50(46,47)23-9-7-8-22(17-23)49(5,44)45/h7-13,17-19,26-27,29,39H,6,14-16H2,1-5H3,(H,37,41)(H,38,42)/t26?,27-,29-/m0/s1
InChIKeyXRMJFGCAODUKDA-NAUKPKSFSA-N
XLogP3.85
TPSA180.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.74
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate with MolForge

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Related Compounds

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
ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 11965261
ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(4-fluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58970830
tert-butyl (2R)-1-[(3R)-1-(3-cyanophenyl)sulfonyl-5-[[3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate
CID 143191504
tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate
CID 58970841
ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58970827
ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58970842
ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 12986828
ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 87826090
(2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 70009061
ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate
CID 69375736
methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58724390

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-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)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 69000899) is ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-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)-3-(tert-butylamino)-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)-3-(tert-butylamino)-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(NC(C)(C)C)CCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The InChIKey is XRMJFGCAODUKDA-NAUKPKSFSA-N. The full InChI is InChI=1S/C33H39Cl2N5O8S2/c1-6-48-32(43)27(16-20-10-12-21(13-11-20)37-30(41)28-24(34)18-36-19-25(28)35)38-31(42)29-26(39-33(2,3)4)14-15-40(29)50(46,47)23-9-7-8-22(17-23)49(5,44)45/h7-13,17-19,26-27,29,39H,6,14-16H2,1-5H3,(H,37,41)(H,38,42)/t26?,27-,29-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 768.74 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-3-(tert-butylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 69000899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).