(2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide

C19H29N3O3S — CID 72880540

IUPAC(2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C)cc2O)CN1CCCSC
InChIInChI=1S/C19H29N3O3S/c1-4-20-19(25)16-11-14(12-22(16)8-5-9-26-3)21-18(24)15-7-6-13(2)10-17(15)23/h6-7,10,14,16,23H,4-5,8-9,11-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
InChIKeyYVFDIPPWWCJWAA-ZBFHGGJFSA-N
MW379.53 g/mol
LogP1.76
Rot. Bonds8

About (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide

(2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide (PubChem CID 72880540) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
PubChem CID72880540
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C)cc2O)CN1CCCSC
InChIInChI=1S/C19H29N3O3S/c1-4-20-19(25)16-11-14(12-22(16)8-5-9-26-3)21-18(24)15-7-6-13(2)10-17(15)23/h6-7,10,14,16,23H,4-5,8-9,11-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
InChIKeyYVFDIPPWWCJWAA-ZBFHGGJFSA-N
XLogP1.76
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide (CID 72880540) is (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C)cc2O)CN1CCCSC.
What is the InChIKey of (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is YVFDIPPWWCJWAA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-4-20-19(25)16-11-14(12-22(16)8-5-9-26-3)21-18(24)15-7-6-13(2)10-17(15)23/h6-7,10,14,16,23H,4-5,8-9,11-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72880540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).