3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C34H40ClN9O2 — CID 169109801

IUPAC3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCCNC(=O)[C@H](N)Cc3ccccc3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C34H40ClN9O2/c35-29-31(38)43-30(37)28(42-29)33(46)44-34(39)41-19-5-4-7-22-11-15-25(16-12-22)26-17-13-23(14-18-26)10-6-20-40-32(45)27(36)21-24-8-2-1-3-9-24/h1-3,8-9,11-18,27H,4-7,10,19-21,36H2,(H,40,45)(H4,37,38,43)(H3,39,41,44,46)/t27-/m1/s1
InChIKeyYBHVGJLYZYKMTJ-HHHXNRCGSA-N
MW642.21 g/mol
LogP3.65
Rot. Bonds14

About 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 169109801) has the molecular formula C34H40ClN9O2 and a molecular weight of 642.21 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID169109801
Molecular FormulaC34H40ClN9O2
Molecular Weight642.21 g/mol
Exact Mass641.30
IUPAC Name3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCCNC(=O)[C@H](N)Cc3ccccc3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C34H40ClN9O2/c35-29-31(38)43-30(37)28(42-29)33(46)44-34(39)41-19-5-4-7-22-11-15-25(16-12-22)26-17-13-23(14-18-26)10-6-20-40-32(45)27(36)21-24-8-2-1-3-9-24/h1-3,8-9,11-18,27H,4-7,10,19-21,36H2,(H,40,45)(H4,37,38,43)(H3,39,41,44,46)/t27-/m1/s1
InChIKeyYBHVGJLYZYKMTJ-HHHXNRCGSA-N
XLogP3.65
TPSA200.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.21
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 169109801) is 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(CCCNC(=O)[C@H](N)Cc3ccccc3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is YBHVGJLYZYKMTJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H40ClN9O2/c35-29-31(38)43-30(37)28(42-29)33(46)44-34(39)41-19-5-4-7-22-11-15-25(16-12-22)26-17-13-23(14-18-26)10-6-20-40-32(45)27(36)21-24-8-2-1-3-9-24/h1-3,8-9,11-18,27H,4-7,10,19-21,36H2,(H,40,45)(H4,37,38,43)(H3,39,41,44,46)/t27-/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 642.21 g/mol, XLogP of 3.65, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 169109801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).