2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium

C30H40ClN8O5S+ — CID 58398848

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium
SMILES[H]/N=C(\C)CS(=O)(=O)c1cc(C(CC(=O)NCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)c2ccccc2)ccc1OC
InChIInChI=1S/C30H39ClN8O5S/c1-19(32)18-45(42,43)24-16-21(10-11-23(24)44-4)22(20-8-6-5-7-9-20)17-25(40)35-12-14-39(2,3)15-13-36-30(41)26-28(33)38-29(34)27(31)37-26/h5-11,16,22,32H,12-15,17-18H2,1-4H3,(H5-,33,34,35,36,38,40,41)/p+1/b32-19+
InChIKeySILNPKAPBKKWJC-BIZUNTBRSA-O
MW660.22 g/mol
LogP2.26
Rot. Bonds15

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium (PubChem CID 58398848) has the molecular formula C30H40ClN8O5S+ and a molecular weight of 660.22 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium
PubChem CID58398848
Molecular FormulaC30H40ClN8O5S+
Molecular Weight660.22 g/mol
Exact Mass659.25
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium
SMILES[H]/N=C(\C)CS(=O)(=O)c1cc(C(CC(=O)NCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)c2ccccc2)ccc1OC
InChIInChI=1S/C30H39ClN8O5S/c1-19(32)18-45(42,43)24-16-21(10-11-23(24)44-4)22(20-8-6-5-7-9-20)17-25(40)35-12-14-39(2,3)15-13-36-30(41)26-28(33)38-29(34)27(31)37-26/h5-11,16,22,32H,12-15,17-18H2,1-4H3,(H5-,33,34,35,36,38,40,41)/p+1/b32-19+
InChIKeySILNPKAPBKKWJC-BIZUNTBRSA-O
XLogP2.26
TPSA203.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.22
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium (CID 58398848) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium is [H]/N=C(\C)CS(=O)(=O)c1cc(C(CC(=O)NCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)c2ccccc2)ccc1OC.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium?
The InChIKey is SILNPKAPBKKWJC-BIZUNTBRSA-O. The full InChI is InChI=1S/C30H39ClN8O5S/c1-19(32)18-45(42,43)24-16-21(10-11-23(24)44-4)22(20-8-6-5-7-9-20)17-25(40)35-12-14-39(2,3)15-13-36-30(41)26-28(33)38-29(34)27(31)37-26/h5-11,16,22,32H,12-15,17-18H2,1-4H3,(H5-,33,34,35,36,38,40,41)/p+1/b32-19+.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium has a molecular weight of 660.22 g/mol, XLogP of 2.26, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 58398848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).