(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

C22H27BrClN5O2 — CID 147223770

IUPAC(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccc(Br)c(Cl)c2)CN1
InChIInChI=1S/C22H27BrClN5O2/c1-12-16(4-6-20(25)28-12)11-27-21(30)13(2)29-22(31)19-9-15(10-26-19)7-14-3-5-17(23)18(24)8-14/h3-6,8,13,15,19,26H,7,9-11H2,1-2H3,(H2,25,28)(H,27,30)(H,29,31)/t13-,15-,19+/m0/s1
InChIKeyCHOULDMPIGONQV-ZUEVXXBESA-N
MW508.85 g/mol
LogP2.73
Rot. Bonds7

About (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 147223770) has the molecular formula C22H27BrClN5O2 and a molecular weight of 508.85 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID147223770
Molecular FormulaC22H27BrClN5O2
Molecular Weight508.85 g/mol
Exact Mass507.10
IUPAC Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccc(Br)c(Cl)c2)CN1
InChIInChI=1S/C22H27BrClN5O2/c1-12-16(4-6-20(25)28-12)11-27-21(30)13(2)29-22(31)19-9-15(10-26-19)7-14-3-5-17(23)18(24)8-14/h3-6,8,13,15,19,26H,7,9-11H2,1-2H3,(H2,25,28)(H,27,30)(H,29,31)/t13-,15-,19+/m0/s1
InChIKeyCHOULDMPIGONQV-ZUEVXXBESA-N
XLogP2.73
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.85
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 147223770) is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide is Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccc(Br)c(Cl)c2)CN1.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is CHOULDMPIGONQV-ZUEVXXBESA-N. The full InChI is InChI=1S/C22H27BrClN5O2/c1-12-16(4-6-20(25)28-12)11-27-21(30)13(2)29-22(31)19-9-15(10-26-19)7-14-3-5-17(23)18(24)8-14/h3-6,8,13,15,19,26H,7,9-11H2,1-2H3,(H2,25,28)(H,27,30)(H,29,31)/t13-,15-,19+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 508.85 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 147223770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).