3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C22H31ClN8O4S — CID 58157848

IUPAC3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCC(C)[C@H](CS(=O)(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O
InChIInChI=1S/C22H31ClN8O4S/c1-12(2)15(20(26)32)11-36(34,35)14-8-6-13(7-9-14)5-3-4-10-28-22(27)31-21(33)16-18(24)30-19(25)17(23)29-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H2,26,32)(H4,24,25,30)(H3,27,28,31,33)/t15-/m0/s1
InChIKeyCWFCHUKXXBQZQT-HNNXBMFYSA-N
MW539.06 g/mol
LogP0.89
Rot. Bonds11

About 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 58157848) has the molecular formula C22H31ClN8O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID58157848
Molecular FormulaC22H31ClN8O4S
Molecular Weight539.06 g/mol
Exact Mass538.19
IUPAC Name3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCC(C)[C@H](CS(=O)(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O
InChIInChI=1S/C22H31ClN8O4S/c1-12(2)15(20(26)32)11-36(34,35)14-8-6-13(7-9-14)5-3-4-10-28-22(27)31-21(33)16-18(24)30-19(25)17(23)29-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H2,26,32)(H4,24,25,30)(H3,27,28,31,33)/t15-/m0/s1
InChIKeyCWFCHUKXXBQZQT-HNNXBMFYSA-N
XLogP0.89
TPSA222.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 50.89
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 58157848) is 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CC(C)[C@H](CS(=O)(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is CWFCHUKXXBQZQT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31ClN8O4S/c1-12(2)15(20(26)32)11-36(34,35)14-8-6-13(7-9-14)5-3-4-10-28-22(27)31-21(33)16-18(24)30-19(25)17(23)29-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H2,26,32)(H4,24,25,30)(H3,27,28,31,33)/t15-/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 539.06 g/mol, XLogP of 0.89, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[(2S)-2-carbamoyl-3-methylbutyl]sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 58157848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).