(4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide

C31H34Cl2N6O2 — CID 90792742

IUPAC(4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILESN#C/N=C(\N)N(c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)[C@H](CCC(=O)NCCN1CCCC1)Cc1ccccc1
InChIInChI=1S/C31H34Cl2N6O2/c32-28-14-13-27(21-29(28)33)41-26-11-8-24(9-12-26)39(31(35)37-22-34)25(20-23-6-2-1-3-7-23)10-15-30(40)36-16-19-38-17-4-5-18-38/h1-3,6-9,11-14,21,25H,4-5,10,15-20H2,(H2,35,37)(H,36,40)/t25-/m1/s1
InChIKeyQXKKROIYEZCYNG-RUZDIDTESA-N
MW593.56 g/mol
LogP5.99
Rot. Bonds12

About (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide

(4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide (PubChem CID 90792742) has the molecular formula C31H34Cl2N6O2 and a molecular weight of 593.56 g/mol. Its IUPAC name is (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide.

Molecular Properties

Compound Name(4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
PubChem CID90792742
Molecular FormulaC31H34Cl2N6O2
Molecular Weight593.56 g/mol
Exact Mass592.21
IUPAC Name(4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILESN#C/N=C(\N)N(c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)[C@H](CCC(=O)NCCN1CCCC1)Cc1ccccc1
InChIInChI=1S/C31H34Cl2N6O2/c32-28-14-13-27(21-29(28)33)41-26-11-8-24(9-12-26)39(31(35)37-22-34)25(20-23-6-2-1-3-7-23)10-15-30(40)36-16-19-38-17-4-5-18-38/h1-3,6-9,11-14,21,25H,4-5,10,15-20H2,(H2,35,37)(H,36,40)/t25-/m1/s1
InChIKeyQXKKROIYEZCYNG-RUZDIDTESA-N
XLogP5.99
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The IUPAC name of (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide (CID 90792742) is (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide.
What is the SMILES notation for (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The canonical SMILES for (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide is N#C/N=C(\N)N(c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)[C@H](CCC(=O)NCCN1CCCC1)Cc1ccccc1.
What is the InChIKey of (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The InChIKey is QXKKROIYEZCYNG-RUZDIDTESA-N. The full InChI is InChI=1S/C31H34Cl2N6O2/c32-28-14-13-27(21-29(28)33)41-26-11-8-24(9-12-26)39(31(35)37-22-34)25(20-23-6-2-1-3-7-23)10-15-30(40)36-16-19-38-17-4-5-18-38/h1-3,6-9,11-14,21,25H,4-5,10,15-20H2,(H2,35,37)(H,36,40)/t25-/m1/s1.
What are the key properties of (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide?
(4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide has a molecular weight of 593.56 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[N-(N'-cyanocarbamimidoyl)-4-(3,4-dichlorophenoxy)anilino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide is sourced from PubChem (CID 90792742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).