(3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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

C36H43IN10O3 — CID 134415696

IUPAC(3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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(OC(C)I)nc1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N
InChIInChI=1S/C36H43IN10O3/c1-4-47(30-11-10-29(38)34(44-30)33(39)27-9-12-31(42-19-27)50-23(2)37)36(49)28-13-16-45(20-28)21-32(48)46-17-14-25(15-18-46)24-5-7-26(8-6-24)35(40)43-22-41-3/h5-12,14,19,22-23,28,39H,4,13,15-18,20-21,38H2,1-3H3,(H2,40,41,43)/b39-33+/t23?,28-/m1/s1
InChIKeyWLDNKQBDIGDNGS-TWHMTRLJSA-N
MW790.71 g/mol
LogP3.99
Rot. Bonds12

About (3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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-(1-iodoethoxy)pyridine-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 134415696) has the molecular formula C36H43IN10O3 and a molecular weight of 790.71 g/mol. Its IUPAC name is (3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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-(1-iodoethoxy)pyridine-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 CID134415696
Molecular FormulaC36H43IN10O3
Molecular Weight790.71 g/mol
Exact Mass790.26
IUPAC Name(3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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(OC(C)I)nc1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N
InChIInChI=1S/C36H43IN10O3/c1-4-47(30-11-10-29(38)34(44-30)33(39)27-9-12-31(42-19-27)50-23(2)37)36(49)28-13-16-45(20-28)21-32(48)46-17-14-25(15-18-46)24-5-7-26(8-6-24)35(40)43-22-41-3/h5-12,14,19,22-23,28,39H,4,13,15-18,20-21,38H2,1-3H3,(H2,40,41,43)/b39-33+/t23?,28-/m1/s1
InChIKeyWLDNKQBDIGDNGS-TWHMTRLJSA-N
XLogP3.99
TPSA179.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.71
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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-(1-iodoethoxy)pyridine-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 134415696) is (3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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-(1-iodoethoxy)pyridine-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-(1-iodoethoxy)pyridine-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(OC(C)I)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-(1-iodoethoxy)pyridine-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 WLDNKQBDIGDNGS-TWHMTRLJSA-N. The full InChI is InChI=1S/C36H43IN10O3/c1-4-47(30-11-10-29(38)34(44-30)33(39)27-9-12-31(42-19-27)50-23(2)37)36(49)28-13-16-45(20-28)21-32(48)46-17-14-25(15-18-46)24-5-7-26(8-6-24)35(40)43-22-41-3/h5-12,14,19,22-23,28,39H,4,13,15-18,20-21,38H2,1-3H3,(H2,40,41,43)/b39-33+/t23?,28-/m1/s1.
What are the key properties of (3R)-N-[5-amino-6-[6-(1-iodoethoxy)pyridine-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-(1-iodoethoxy)pyridine-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 790.71 g/mol, XLogP of 3.99, 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-(1-iodoethoxy)pyridine-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 134415696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).