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

C24H31BrClN5O2 — CID 152929729

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1C[C@@H](Cc2ccc(Cl)c(Br)c2)C[C@@H]1C(=O)N[C@@H](C)C(=O)NCc1ccc(N)nc1C
InChIInChI=1S/C24H31BrClN5O2/c1-4-31-13-17(9-16-5-7-20(26)19(25)10-16)11-21(31)24(33)30-15(3)23(32)28-12-18-6-8-22(27)29-14(18)2/h5-8,10,15,17,21H,4,9,11-13H2,1-3H3,(H2,27,29)(H,28,32)(H,30,33)/t15-,17-,21+/m0/s1
InChIKeyUKSPMILXAKXEJE-HZUJVAHNSA-N
MW536.90 g/mol
LogP3.46
Rot. Bonds8

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

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide (PubChem CID 152929729) has the molecular formula C24H31BrClN5O2 and a molecular weight of 536.90 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
PubChem CID152929729
Molecular FormulaC24H31BrClN5O2
Molecular Weight536.90 g/mol
Exact Mass535.13
IUPAC Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1C[C@@H](Cc2ccc(Cl)c(Br)c2)C[C@@H]1C(=O)N[C@@H](C)C(=O)NCc1ccc(N)nc1C
InChIInChI=1S/C24H31BrClN5O2/c1-4-31-13-17(9-16-5-7-20(26)19(25)10-16)11-21(31)24(33)30-15(3)23(32)28-12-18-6-8-22(27)29-14(18)2/h5-8,10,15,17,21H,4,9,11-13H2,1-3H3,(H2,27,29)(H,28,32)(H,30,33)/t15-,17-,21+/m0/s1
InChIKeyUKSPMILXAKXEJE-HZUJVAHNSA-N
XLogP3.46
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.90
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-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-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide (CID 152929729) is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-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-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide is CCN1C[C@@H](Cc2ccc(Cl)c(Br)c2)C[C@@H]1C(=O)N[C@@H](C)C(=O)NCc1ccc(N)nc1C.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The InChIKey is UKSPMILXAKXEJE-HZUJVAHNSA-N. The full InChI is InChI=1S/C24H31BrClN5O2/c1-4-31-13-17(9-16-5-7-20(26)19(25)10-16)11-21(31)24(33)30-15(3)23(32)28-12-18-6-8-22(27)29-14(18)2/h5-8,10,15,17,21H,4,9,11-13H2,1-3H3,(H2,27,29)(H,28,32)(H,30,33)/t15-,17-,21+/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-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 536.90 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 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-[(3-bromo-4-chlorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 152929729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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