(2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C30H33ClF3N7O8S — CID 174807175

IUPAC(2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N(C(=O)N(C)N=O)c1cc(Cl)ccc1-c1cnc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32ClN7O6S.C2HF3O2/c1-18(2)14-22(32-43(41,42)20-8-5-4-6-9-20)26(37)35-13-7-10-24(35)27(38)36(28(39)34(3)33-40)25-15-19(29)11-12-21(25)23-16-30-17-31-23;3-2(4,5)1(6)7/h4-6,8-9,11-12,15-18,22,24,32H,7,10,13-14H2,1-3H3,(H,30,31);(H,6,7)/t22?,24-;/m0./s1
InChIKeyGELDDBNHEOXFKS-HOUSFYCTSA-N
MW744.15 g/mol
LogP4.81
Rot. Bonds10

About (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 174807175) has the molecular formula C30H33ClF3N7O8S and a molecular weight of 744.15 g/mol. Its IUPAC name is (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID174807175
Molecular FormulaC30H33ClF3N7O8S
Molecular Weight744.15 g/mol
Exact Mass743.18
IUPAC Name(2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N(C(=O)N(C)N=O)c1cc(Cl)ccc1-c1cnc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32ClN7O6S.C2HF3O2/c1-18(2)14-22(32-43(41,42)20-8-5-4-6-9-20)26(37)35-13-7-10-24(35)27(38)36(28(39)34(3)33-40)25-15-19(29)11-12-21(25)23-16-30-17-31-23;3-2(4,5)1(6)7/h4-6,8-9,11-12,15-18,22,24,32H,7,10,13-14H2,1-3H3,(H,30,31);(H,6,7)/t22?,24-;/m0./s1
InChIKeyGELDDBNHEOXFKS-HOUSFYCTSA-N
XLogP4.81
TPSA202.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.15
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-amino-5-chlorophenyl)-2-[(2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]-1-nitrosourea;hydrochloride
CID 174727016
(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-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764934
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
(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)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 171324631
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167
(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
CID 54038054
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70452587
(2S)-1-[3-(1H-imidazol-5-yl)-2-methylpropanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136584494

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 174807175) is (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N(C(=O)N(C)N=O)c1cc(Cl)ccc1-c1cnc[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GELDDBNHEOXFKS-HOUSFYCTSA-N. The full InChI is InChI=1S/C28H32ClN7O6S.C2HF3O2/c1-18(2)14-22(32-43(41,42)20-8-5-4-6-9-20)26(37)35-13-7-10-24(35)27(38)36(28(39)34(3)33-40)25-15-19(29)11-12-21(25)23-16-30-17-31-23;3-2(4,5)1(6)7/h4-6,8-9,11-12,15-18,22,24,32H,7,10,13-14H2,1-3H3,(H,30,31);(H,6,7)/t22?,24-;/m0./s1.
What are the key properties of (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 744.15 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174807175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).