(3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C37H44N8O3 — CID 134415702

About (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415702) has the molecular formula C37H44N8O3 and a molecular weight of 648.81 g/mol. Its IUPAC name is (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 134415702
• Molecular Formula: C37H44N8O3
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.35
• IUPAC Name: (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: [H]/N=C(\c1ccc(OC)cc1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N
• InChI: InChI=1S/C37H44N8O3/c1-4-45(30-11-14-33(38)32(21-30)35(39)27-9-12-31(48-3)13-10-27)37(47)29-15-18-43(22-29)23-34(46)44-19-16-26(17-20-44)25-5-7-28(8-6-25)36(40)42-24-41-2/h5-14,16,21,24,29,39H,4,15,17-20,22-23,38H2,1-3H3,(H2,40,41,42)/b39-35+/t29-/m1/s1
• InChIKey: MOAJPVJBCISOHI-BPUPVVGRSA-N
• XLogP: 4.05
• TPSA: 153.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415702) is (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(OC)cc1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N.

What is the InChIKey of (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is MOAJPVJBCISOHI-BPUPVVGRSA-N. The full InChI is InChI=1S/C37H44N8O3/c1-4-45(30-11-14-33(38)32(21-30)35(39)27-9-12-31(48-3)13-10-27)37(47)29-15-18-43(22-29)23-34(46)44-19-16-26(17-20-44)25-5-7-28(8-6-25)36(40)42-24-41-2/h5-14,16,21,24,29,39H,4,15,17-20,22-23,38H2,1-3H3,(H2,40,41,42)/b39-35+/t29-/m1/s1.

What are the key properties of (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

(3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 648.81 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[4-amino-3-(4-methoxybenzenecarboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).