(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide

C26H31N5O2S — CID 57260193

IUPAC(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESNCC(=O)N[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)CSc2ccc3ccccc3n2)C1
InChIInChI=1S/C26H31N5O2S/c27-15-24(32)29-21-14-23(28-16-21)26(33)30-20(12-10-18-6-2-1-3-7-18)17-34-25-13-11-19-8-4-5-9-22(19)31-25/h1-9,11,13,20-21,23,28H,10,12,14-17,27H2,(H,29,32)(H,30,33)/t20-,21-,23+/m1/s1
InChIKeyUUKSFQMUSCBSQG-XPNTWCBSSA-N
MW477.63 g/mol
LogP2.25
Rot. Bonds10

About (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 57260193) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID57260193
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESNCC(=O)N[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)CSc2ccc3ccccc3n2)C1
InChIInChI=1S/C26H31N5O2S/c27-15-24(32)29-21-14-23(28-16-21)26(33)30-20(12-10-18-6-2-1-3-7-18)17-34-25-13-11-19-8-4-5-9-22(19)31-25/h1-9,11,13,20-21,23,28H,10,12,14-17,27H2,(H,29,32)(H,30,33)/t20-,21-,23+/m1/s1
InChIKeyUUKSFQMUSCBSQG-XPNTWCBSSA-N
XLogP2.25
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 ≤ 52.25
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-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide (CID 57260193) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide is NCC(=O)N[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)CSc2ccc3ccccc3n2)C1.
What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is UUKSFQMUSCBSQG-XPNTWCBSSA-N. The full InChI is InChI=1S/C26H31N5O2S/c27-15-24(32)29-21-14-23(28-16-21)26(33)30-20(12-10-18-6-2-1-3-7-18)17-34-25-13-11-19-8-4-5-9-22(19)31-25/h1-9,11,13,20-21,23,28H,10,12,14-17,27H2,(H,29,32)(H,30,33)/t20-,21-,23+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 2.25, 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-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57260193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).