(2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide

C26H31N5O2S — CID 57005514

IUPAC(2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
SMILESNCCS[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1
InChIInChI=1S/C26H31N5O2S/c27-12-13-34-21-15-24(29-17-21)26(33)31-23(11-10-18-6-2-1-3-7-18)25(32)30-20-14-19-8-4-5-9-22(19)28-16-20/h1-9,14,16,21,23-24,29H,10-13,15,17,27H2,(H,30,32)(H,31,33)/t21-,23-,24+/m1/s1
InChIKeyBXXHMTVLQVKWNJ-JRFVFWCSSA-N
MW477.63 g/mol
LogP2.71
Rot. Bonds10

About (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 57005514) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID57005514
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name(2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
SMILESNCCS[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1
InChIInChI=1S/C26H31N5O2S/c27-12-13-34-21-15-24(29-17-21)26(33)31-23(11-10-18-6-2-1-3-7-18)25(32)30-20-14-19-8-4-5-9-22(19)28-16-20/h1-9,14,16,21,23-24,29H,10-13,15,17,27H2,(H,30,32)(H,31,33)/t21-,23-,24+/m1/s1
InChIKeyBXXHMTVLQVKWNJ-JRFVFWCSSA-N
XLogP2.71
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide (CID 57005514) is (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide is NCCS[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1.
What is the InChIKey of (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BXXHMTVLQVKWNJ-JRFVFWCSSA-N. The full InChI is InChI=1S/C26H31N5O2S/c27-12-13-34-21-15-24(29-17-21)26(33)31-23(11-10-18-6-2-1-3-7-18)25(32)30-20-14-19-8-4-5-9-22(19)28-16-20/h1-9,14,16,21,23-24,29H,10-13,15,17,27H2,(H,30,32)(H,31,33)/t21-,23-,24+/m1/s1.
What are the key properties of (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57005514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).