3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C33H43ClN10O3 — CID 169109752

IUPAC3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCCC[C@H]1C(=O)NCCN1C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C33H43ClN10O3/c34-28-30(37)42-29(36)27(41-28)32(47)43-33(38)40-18-4-2-5-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26(45)44-20-19-39-31(46)25(44)6-1-3-17-35/h7-10,12-15,25H,1-6,11,16-20,35H2,(H,39,46)(H4,36,37,42)(H3,38,40,43,47)/t25-/m0/s1
InChIKeyJHKWAYFAUIAPTB-VWLOTQADSA-N
MW663.23 g/mol
LogP2.42
Rot. Bonds14

About 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 169109752) has the molecular formula C33H43ClN10O3 and a molecular weight of 663.23 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID169109752
Molecular FormulaC33H43ClN10O3
Molecular Weight663.23 g/mol
Exact Mass662.32
IUPAC Name3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCCC[C@H]1C(=O)NCCN1C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C33H43ClN10O3/c34-28-30(37)42-29(36)27(41-28)32(47)43-33(38)40-18-4-2-5-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26(45)44-20-19-39-31(46)25(44)6-1-3-17-35/h7-10,12-15,25H,1-6,11,16-20,35H2,(H,39,46)(H4,36,37,42)(H3,38,40,43,47)/t25-/m0/s1
InChIKeyJHKWAYFAUIAPTB-VWLOTQADSA-N
XLogP2.42
TPSA220.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.23
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]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-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 169109752) is 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NCCCC[C@H]1C(=O)NCCN1C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is JHKWAYFAUIAPTB-VWLOTQADSA-N. The full InChI is InChI=1S/C33H43ClN10O3/c34-28-30(37)42-29(36)27(41-28)32(47)43-33(38)40-18-4-2-5-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26(45)44-20-19-39-31(46)25(44)6-1-3-17-35/h7-10,12-15,25H,1-6,11,16-20,35H2,(H,39,46)(H4,36,37,42)(H3,38,40,43,47)/t25-/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 663.23 g/mol, XLogP of 2.42, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[4-[3-[(2S)-2-(4-aminobutyl)-3-oxopiperazin-1-yl]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 169109752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).