(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide

C27H35ClF3N5O4S — CID 86764934

IUPAC(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1C(N)C(F)(F)F
InChIInChI=1S/C27H35ClF3N5O4S/c1-17(2)13-22(35-41(39,40)34-15-18-7-4-3-5-8-18)26(38)36-12-6-9-23(36)25(37)33-16-19-14-20(28)10-11-21(19)24(32)27(29,30)31/h3-5,7-8,10-11,14,17,22-24,34-35H,6,9,12-13,15-16,32H2,1-2H3,(H,33,37)/t22-,23-,24?/m0/s1
InChIKeyACJNYIGPFDCHAG-NTZARQNWSA-N
MW618.12 g/mol
LogP3.55
Rot. Bonds12

About (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 86764934) has the molecular formula C27H35ClF3N5O4S and a molecular weight of 618.12 g/mol. Its IUPAC name is (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
PubChem CID86764934
Molecular FormulaC27H35ClF3N5O4S
Molecular Weight618.12 g/mol
Exact Mass617.21
IUPAC Name(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1C(N)C(F)(F)F
InChIInChI=1S/C27H35ClF3N5O4S/c1-17(2)13-22(35-41(39,40)34-15-18-7-4-3-5-8-18)26(38)36-12-6-9-23(36)25(37)33-16-19-14-20(28)10-11-21(19)24(32)27(29,30)31/h3-5,7-8,10-11,14,17,22-24,34-35H,6,9,12-13,15-16,32H2,1-2H3,(H,33,37)/t22-,23-,24?/m0/s1
InChIKeyACJNYIGPFDCHAG-NTZARQNWSA-N
XLogP3.55
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.12
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
(2S)-N-[[5-chloro-2-(4H-imidazol-4-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(phenylsulfamoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 86764609
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
CID 142148870
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 86763949
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(3-aminopyrrolidin-1-yl)-2-[1-(benzylsulfonylamino)ethyl]-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 123320559
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide
CID 123564969
(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10139278
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
CID 70812548
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide
CID 130458971

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 86764934) is (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1C(N)C(F)(F)F.
What is the InChIKey of (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ACJNYIGPFDCHAG-NTZARQNWSA-N. The full InChI is InChI=1S/C27H35ClF3N5O4S/c1-17(2)13-22(35-41(39,40)34-15-18-7-4-3-5-8-18)26(38)36-12-6-9-23(36)25(37)33-16-19-14-20(28)10-11-21(19)24(32)27(29,30)31/h3-5,7-8,10-11,14,17,22-24,34-35H,6,9,12-13,15-16,32H2,1-2H3,(H,33,37)/t22-,23-,24?/m0/s1.
What are the key properties of (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 618.12 g/mol, XLogP of 3.55, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86764934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).