[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide

C30H41ClIN7O3 — CID 87242373

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide
SMILESC[N+](C)(C)[C@@H](CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CNC(=O)c1nc(Cl)c(N)nc1N.[I-]
InChIInChI=1S/C30H40ClN7O3.HI/c1-38(2,3)23(19-35-30(40)26-28(32)37-29(33)27(31)36-26)11-7-8-18-34-25(39)17-14-21-12-15-24(16-13-21)41-20-22-9-5-4-6-10-22;/h4-6,9-10,12-13,15-16,23H,7-8,11,14,17-20H2,1-3H3,(H5-,32,33,34,35,37,39,40);1H/t23-;/m0./s1
InChIKeyGNMICHZWBZDAPK-BQAIUKQQSA-N
MW710.06 g/mol
LogP0.60
Rot. Bonds15

About [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide (PubChem CID 87242373) has the molecular formula C30H41ClIN7O3 and a molecular weight of 710.06 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide
PubChem CID87242373
Molecular FormulaC30H41ClIN7O3
Molecular Weight710.06 g/mol
Exact Mass709.20
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide
SMILESC[N+](C)(C)[C@@H](CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CNC(=O)c1nc(Cl)c(N)nc1N.[I-]
InChIInChI=1S/C30H40ClN7O3.HI/c1-38(2,3)23(19-35-30(40)26-28(32)37-29(33)27(31)36-26)11-7-8-18-34-25(39)17-14-21-12-15-24(16-13-21)41-20-22-9-5-4-6-10-22;/h4-6,9-10,12-13,15-16,23H,7-8,11,14,17-20H2,1-3H3,(H5-,32,33,34,35,37,39,40);1H/t23-;/m0./s1
InChIKeyGNMICHZWBZDAPK-BQAIUKQQSA-N
XLogP0.60
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.06
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide (CID 87242373) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide is C[N+](C)(C)[C@@H](CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CNC(=O)c1nc(Cl)c(N)nc1N.[I-].
What is the InChIKey of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide?
The InChIKey is GNMICHZWBZDAPK-BQAIUKQQSA-N. The full InChI is InChI=1S/C30H40ClN7O3.HI/c1-38(2,3)23(19-35-30(40)26-28(32)37-29(33)27(31)36-26)11-7-8-18-34-25(39)17-14-21-12-15-24(16-13-21)41-20-22-9-5-4-6-10-22;/h4-6,9-10,12-13,15-16,23H,7-8,11,14,17-20H2,1-3H3,(H5-,32,33,34,35,37,39,40);1H/t23-;/m0./s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide has a molecular weight of 710.06 g/mol, XLogP of 0.60, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 87242373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).