(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride

C23H31Cl2N5O3 — CID 156653749

About (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride

(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 156653749) has the molecular formula C23H31Cl2N5O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 156653749
• Molecular Formula: C23H31Cl2N5O3
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.18
• IUPAC Name: (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3cccc(OC)c3)CN2)cc1
• InChI: InChI=1S/C23H29N5O3.2ClH/c1-14(22(29)27-12-15-6-8-16(9-7-15)21(24)25)28-23(30)20-11-18(13-26-20)17-4-3-5-19(10-17)31-2;;/h3-10,14,18,20,26H,11-13H2,1-2H3,(H3,24,25)(H,27,29)(H,28,30);2*1H/t14-,18+,20+;;/m0../s1
• InChIKey: SWPHVUSNSCYCLE-BTTVEBMESA-N
• XLogP: 2.09
• TPSA: 129.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride (CID 156653749) is (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride?

The canonical SMILES for (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3cccc(OC)c3)CN2)cc1.

What is the InChIKey of (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is SWPHVUSNSCYCLE-BTTVEBMESA-N. The full InChI is InChI=1S/C23H29N5O3.2ClH/c1-14(22(29)27-12-15-6-8-16(9-7-15)21(24)25)28-23(30)20-11-18(13-26-20)17-4-3-5-19(10-17)31-2;;/h3-10,14,18,20,26H,11-13H2,1-2H3,(H3,24,25)(H,27,29)(H,28,30);2*1H/t14-,18+,20+;;/m0../s1.

What are the key properties of (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride?

(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 496.44 g/mol, XLogP of 2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 156653749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).