(2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide

C25H30N4O2 — CID 70177193

IUPAC(2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide
SMILESNC[C@@H]1CN[C@@H](CO[C@@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1
InChIInChI=1S/C25H30N4O2/c26-14-19-12-22(27-15-19)17-31-24(11-10-18-6-2-1-3-7-18)25(30)29-21-13-20-8-4-5-9-23(20)28-16-21/h1-9,13,16,19,22,24,27H,10-12,14-15,17,26H2,(H,29,30)/t19-,22-,24+/m1/s1
InChIKeyIQJMIYJRXKROFQ-CKUXNOBLSA-N
MW418.54 g/mol
LogP3.13
Rot. Bonds9

About (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide

(2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide (PubChem CID 70177193) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide
PubChem CID70177193
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide
SMILESNC[C@@H]1CN[C@@H](CO[C@@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1
InChIInChI=1S/C25H30N4O2/c26-14-19-12-22(27-15-19)17-31-24(11-10-18-6-2-1-3-7-18)25(30)29-21-13-20-8-4-5-9-23(20)28-16-21/h1-9,13,16,19,22,24,27H,10-12,14-15,17,26H2,(H,29,30)/t19-,22-,24+/m1/s1
InChIKeyIQJMIYJRXKROFQ-CKUXNOBLSA-N
XLogP3.13
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-amino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 21341424
(2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
CID 57012266
(2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 57005514
[(2R)-1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl] N-tert-butylcarbamate
CID 177445632
2-amino-2-phenyl-N-quinolin-3-ylacetamide
CID 43704715
(2S,4R)-1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895206
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
(2S,4R)-1,4-dimethyl-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 59895265
3-phenyl-N-(quinolin-3-ylcarbamoyl)propanamide
CID 69378485
CID 70890633
CID 70890633
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide?
The IUPAC name of (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide (CID 70177193) is (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide.
What is the SMILES notation for (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide?
The canonical SMILES for (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide is NC[C@@H]1CN[C@@H](CO[C@@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1.
What is the InChIKey of (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide?
The InChIKey is IQJMIYJRXKROFQ-CKUXNOBLSA-N. The full InChI is InChI=1S/C25H30N4O2/c26-14-19-12-22(27-15-19)17-31-24(11-10-18-6-2-1-3-7-18)25(30)29-21-13-20-8-4-5-9-23(20)28-16-21/h1-9,13,16,19,22,24,27H,10-12,14-15,17,26H2,(H,29,30)/t19-,22-,24+/m1/s1.
What are the key properties of (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide?
(2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide has a molecular weight of 418.54 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,4R)-4-(aminomethyl)pyrrolidin-2-yl]methoxy]-4-phenyl-N-quinolin-3-ylbutanamide is sourced from PubChem (CID 70177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).