(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride

C20H28Cl3N5O2S — CID 156653731

IUPAC(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2csc(Cl)c2)CN1.Cl.Cl
InChIInChI=1S/C20H26ClN5O2S.2ClH/c1-11-15(3-4-18(22)25-11)9-24-19(27)12(2)26-20(28)16-6-13(8-23-16)5-14-7-17(21)29-10-14;;/h3-4,7,10,12-13,16,23H,5-6,8-9H2,1-2H3,(H2,22,25)(H,24,27)(H,26,28);2*1H/t12-,13-,16+;;/m0../s1
InChIKeyCGXIXEOBBSGEOO-OKHOANTDSA-N
MW508.90 g/mol
LogP2.87
Rot. Bonds7

About (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 156653731) has the molecular formula C20H28Cl3N5O2S and a molecular weight of 508.90 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID156653731
Molecular FormulaC20H28Cl3N5O2S
Molecular Weight508.90 g/mol
Exact Mass507.10
IUPAC Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2csc(Cl)c2)CN1.Cl.Cl
InChIInChI=1S/C20H26ClN5O2S.2ClH/c1-11-15(3-4-18(22)25-11)9-24-19(27)12(2)26-20(28)16-6-13(8-23-16)5-14-7-17(21)29-10-14;;/h3-4,7,10,12-13,16,23H,5-6,8-9H2,1-2H3,(H2,22,25)(H,24,27)(H,26,28);2*1H/t12-,13-,16+;;/m0../s1
InChIKeyCGXIXEOBBSGEOO-OKHOANTDSA-N
XLogP2.87
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.90
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride 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-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 156653731) is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride is Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2csc(Cl)c2)CN1.Cl.Cl.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is CGXIXEOBBSGEOO-OKHOANTDSA-N. The full InChI is InChI=1S/C20H26ClN5O2S.2ClH/c1-11-15(3-4-18(22)25-11)9-24-19(27)12(2)26-20(28)16-6-13(8-23-16)5-14-7-17(21)29-10-14;;/h3-4,7,10,12-13,16,23H,5-6,8-9H2,1-2H3,(H2,22,25)(H,24,27)(H,26,28);2*1H/t12-,13-,16+;;/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-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride?
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 508.90 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 156653731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).