(3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C37H46N10O2S — CID 134415498

About (3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415498) has the molecular formula C37H46N10O2S and a molecular weight of 694.91 g/mol. Its IUPAC name is (3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 134415498
• Molecular Formula: C37H46N10O2S
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.35
• IUPAC Name: (3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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(SC(C)C)nc1)c1nc(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/C37H46N10O2S/c1-5-47(31-12-11-30(38)35(44-31)34(39)28-10-13-32(42-20-28)50-24(2)3)37(49)29-14-17-45(21-29)22-33(48)46-18-15-26(16-19-46)25-6-8-27(9-7-25)36(40)43-23-41-4/h6-13,15,20,23-24,29,39H,5,14,16-19,21-22,38H2,1-4H3,(H2,40,41,43)/b39-34+/t29-/m1/s1
• InChIKey: WTWRGDIIYOSHLC-PVQNVNOPSA-N
• XLogP: 4.33
• TPSA: 170.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415498) is (3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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(SC(C)C)nc1)c1nc(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-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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 WTWRGDIIYOSHLC-PVQNVNOPSA-N. The full InChI is InChI=1S/C37H46N10O2S/c1-5-47(31-12-11-30(38)35(44-31)34(39)28-10-13-32(42-20-28)50-24(2)3)37(49)29-14-17-45(21-29)22-33(48)46-18-15-26(16-19-46)25-6-8-27(9-7-25)36(40)43-23-41-4/h6-13,15,20,23-24,29,39H,5,14,16-19,21-22,38H2,1-4H3,(H2,40,41,43)/b39-34+/t29-/m1/s1.

What are the key properties of (3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

(3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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 694.91 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-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 134415498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).