methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C29H30F6N4O4S — CID 155805079

IUPACmethyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F6N4O4S/c1-43-26(42)23-10-6-12-39(23)25(41)22-9-5-11-38(22)24(40)21(13-17-7-3-2-4-8-17)37-27(44)36-20-15-18(28(30,31)32)14-19(16-20)29(33,34)35/h2-4,7-8,14-16,21-23H,5-6,9-13H2,1H3,(H2,36,37,44)/t21-,22-,23-/m0/s1
InChIKeyYJIBEUNUCJFWST-VABKMULXSA-N
MW644.64 g/mol
LogP4.78
Rot. Bonds7

About methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 155805079) has the molecular formula C29H30F6N4O4S and a molecular weight of 644.64 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID155805079
Molecular FormulaC29H30F6N4O4S
Molecular Weight644.64 g/mol
Exact Mass644.19
IUPAC Namemethyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F6N4O4S/c1-43-26(42)23-10-6-12-39(23)25(41)22-9-5-11-38(22)24(40)21(13-17-7-3-2-4-8-17)37-27(44)36-20-15-18(28(30,31)32)14-19(16-20)29(33,34)35/h2-4,7-8,14-16,21-23H,5-6,9-13H2,1H3,(H2,36,37,44)/t21-,22-,23-/m0/s1
InChIKeyYJIBEUNUCJFWST-VABKMULXSA-N
XLogP4.78
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.64
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 155805079) is methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is YJIBEUNUCJFWST-VABKMULXSA-N. The full InChI is InChI=1S/C29H30F6N4O4S/c1-43-26(42)23-10-6-12-39(23)25(41)22-9-5-11-38(22)24(40)21(13-17-7-3-2-4-8-17)37-27(44)36-20-15-18(28(30,31)32)14-19(16-20)29(33,34)35/h2-4,7-8,14-16,21-23H,5-6,9-13H2,1H3,(H2,36,37,44)/t21-,22-,23-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 644.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155805079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).