(3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C36H47N11O3 — CID 134415422

IUPAC(3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(/C(N)=N/C=N/C)cn4)CC3)C2)ccc1N
InChIInChI=1S/C36H47N11O3/c1-5-47(28-8-9-30(37)29(18-28)34(38)25-7-11-32(42-19-25)50-24(2)3)36(49)27-12-13-44(21-27)22-33(48)46-16-14-45(15-17-46)31-10-6-26(20-41-31)35(39)43-23-40-4/h6-11,18-20,23-24,27,38H,5,12-17,21-22,37H2,1-4H3,(H2,39,40,43)/b38-34+/t27-/m1/s1
InChIKeyUGISURJEUGHLNW-LXBOGYLESA-N
MW681.85 g/mol
LogP2.65
Rot. Bonds12

About (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415422) has the molecular formula C36H47N11O3 and a molecular weight of 681.85 g/mol. Its IUPAC name is (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID134415422
Molecular FormulaC36H47N11O3
Molecular Weight681.85 g/mol
Exact Mass681.39
IUPAC Name(3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(/C(N)=N/C=N/C)cn4)CC3)C2)ccc1N
InChIInChI=1S/C36H47N11O3/c1-5-47(28-8-9-30(37)29(18-28)34(38)25-7-11-32(42-19-25)50-24(2)3)36(49)27-12-13-44(21-27)22-33(48)46-16-14-45(15-17-46)31-10-6-26(20-41-31)35(39)43-23-40-4/h6-11,18-20,23-24,27,38H,5,12-17,21-22,37H2,1-4H3,(H2,39,40,43)/b38-34+/t27-/m1/s1
InChIKeyUGISURJEUGHLNW-LXBOGYLESA-N
XLogP2.65
TPSA182.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.85
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415422) is (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(/C(N)=N/C=N/C)cn4)CC3)C2)ccc1N.
What is the InChIKey of (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is UGISURJEUGHLNW-LXBOGYLESA-N. The full InChI is InChI=1S/C36H47N11O3/c1-5-47(28-8-9-30(37)29(18-28)34(38)25-7-11-32(42-19-25)50-24(2)3)36(49)27-12-13-44(21-27)22-33(48)46-16-14-45(15-17-46)31-10-6-26(20-41-31)35(39)43-23-40-4/h6-11,18-20,23-24,27,38H,5,12-17,21-22,37H2,1-4H3,(H2,39,40,43)/b38-34+/t27-/m1/s1.
What are the key properties of (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 681.85 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).