(4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine

C31H39Cl4N5O11S2 — CID 22838369

IUPAC(4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine
SMILESCCOC(=O)C1C[C@H](NS(=O)(=O)c2cc(NS(=O)O)c(N)cc2Cl)CN1C(=O)[C@H](C)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C31H39Cl4N5O11S2/c1-4-49-28(42)24(12-11-19-9-7-6-8-10-19)40(30(44)51-17-31(33,34)35)18(3)27(41)39-16-20(13-25(39)29(43)50-5-2)38-53(47,48)26-15-23(37-52(45)46)22(36)14-21(26)32/h6-10,14-15,18,20,24-25,37-38H,4-5,11-13,16-17,36H2,1-3H3,(H,45,46)/t18-,20-,24-,25?/m0/s1
InChIKeyXROVVAYGGKSZIA-ODUSXGPCSA-N
MW863.62 g/mol
LogP4.04
Rot. Bonds16

About (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine

(4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine (PubChem CID 22838369) has the molecular formula C31H39Cl4N5O11S2 and a molecular weight of 863.62 g/mol. Its IUPAC name is (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine.

Molecular Properties

Compound Name(4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine
PubChem CID22838369
Molecular FormulaC31H39Cl4N5O11S2
Molecular Weight863.62 g/mol
Exact Mass861.08
IUPAC Name(4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine
SMILESCCOC(=O)C1C[C@H](NS(=O)(=O)c2cc(NS(=O)O)c(N)cc2Cl)CN1C(=O)[C@H](C)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C31H39Cl4N5O11S2/c1-4-49-28(42)24(12-11-19-9-7-6-8-10-19)40(30(44)51-17-31(33,34)35)18(3)27(41)39-16-20(13-25(39)29(43)50-5-2)38-53(47,48)26-15-23(37-52(45)46)22(36)14-21(26)32/h6-10,14-15,18,20,24-25,37-38H,4-5,11-13,16-17,36H2,1-3H3,(H,45,46)/t18-,20-,24-,25?/m0/s1
InChIKeyXROVVAYGGKSZIA-ODUSXGPCSA-N
XLogP4.04
TPSA223.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.62
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 54202281
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid
CID 13376527
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid
CID 87760550
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 158306884
ethyl 1-benzyl-4-[2-(2-methylphenyl)propanoylamino]piperidine-2-carboxylate
CID 140510148
ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate
CID 54121581
ethyl (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 171042224
ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate
CID 143057503
2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate
CID 70423228
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
(2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143733548

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine?
The IUPAC name of (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine (CID 22838369) is (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine.
What is the SMILES notation for (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine?
The canonical SMILES for (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine is CCOC(=O)C1C[C@H](NS(=O)(=O)c2cc(NS(=O)O)c(N)cc2Cl)CN1C(=O)[C@H](C)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](CCc1ccccc1)C(=O)OCC.
What is the InChIKey of (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine?
The InChIKey is XROVVAYGGKSZIA-ODUSXGPCSA-N. The full InChI is InChI=1S/C31H39Cl4N5O11S2/c1-4-49-28(42)24(12-11-19-9-7-6-8-10-19)40(30(44)51-17-31(33,34)35)18(3)27(41)39-16-20(13-25(39)29(43)50-5-2)38-53(47,48)26-15-23(37-52(45)46)22(36)14-21(26)32/h6-10,14-15,18,20,24-25,37-38H,4-5,11-13,16-17,36H2,1-3H3,(H,45,46)/t18-,20-,24-,25?/m0/s1.
What are the key properties of (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine?
(4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine has a molecular weight of 863.62 g/mol, XLogP of 4.04, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-amino-2-chloro-5-(sulfinoamino)phenyl]sulfonylamino]-2-ethoxycarbonyl-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoyl]pyrrolidine is sourced from PubChem (CID 22838369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).