(2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

C21H29N5O2 — CID 57012266

IUPAC(2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@H]1C[C@H](CN)CN1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C21H29N5O2/c1-13(2)7-19(26-20(27)18-8-14(10-22)11-23-18)21(28)25-16-9-15-5-3-4-6-17(15)24-12-16/h3-6,9,12-14,18-19,23H,7-8,10-11,22H2,1-2H3,(H,25,28)(H,26,27)/t14-,18-,19-/m1/s1
InChIKeyLZSMTSCRLQHMKY-NIKGAXFTSA-N
MW383.50 g/mol
LogP1.64
Rot. Bonds7

About (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

(2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 57012266) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID57012266
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@H]1C[C@H](CN)CN1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C21H29N5O2/c1-13(2)7-19(26-20(27)18-8-14(10-22)11-23-18)21(28)25-16-9-15-5-3-4-6-17(15)24-12-16/h3-6,9,12-14,18-19,23H,7-8,10-11,22H2,1-2H3,(H,25,28)(H,26,27)/t14-,18-,19-/m1/s1
InChIKeyLZSMTSCRLQHMKY-NIKGAXFTSA-N
XLogP1.64
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide (CID 57012266) is (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@@H](NC(=O)[C@H]1C[C@H](CN)CN1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LZSMTSCRLQHMKY-NIKGAXFTSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-13(2)7-19(26-20(27)18-8-14(10-22)11-23-18)21(28)25-16-9-15-5-3-4-6-17(15)24-12-16/h3-6,9,12-14,18-19,23H,7-8,10-11,22H2,1-2H3,(H,25,28)(H,26,27)/t14-,18-,19-/m1/s1.
What are the key properties of (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
(2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57012266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).