propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate

C22H30ClN7O4 — CID 89288719

IUPACpropan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
SMILESCC(C)OC(=O)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C22H30ClN7O4/c1-13(2)34-16(31)10-12-33-15-8-6-14(7-9-15)5-3-4-11-27-22(26)30-21(32)17-19(24)29-20(25)18(23)28-17/h6-9,13H,3-5,10-12H2,1-2H3,(H4,24,25,29)(H3,26,27,30,32)
InChIKeySTULMWKOXQGUPD-UHFFFAOYSA-N
MW491.98 g/mol
LogP2.08
Rot. Bonds11

About propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate

propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate (PubChem CID 89288719) has the molecular formula C22H30ClN7O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
PubChem CID89288719
Molecular FormulaC22H30ClN7O4
Molecular Weight491.98 g/mol
Exact Mass491.20
IUPAC Namepropan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
SMILESCC(C)OC(=O)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C22H30ClN7O4/c1-13(2)34-16(31)10-12-33-15-8-6-14(7-9-15)5-3-4-11-27-22(26)30-21(32)17-19(24)29-20(25)18(23)28-17/h6-9,13H,3-5,10-12H2,1-2H3,(H4,24,25,29)(H3,26,27,30,32)
InChIKeySTULMWKOXQGUPD-UHFFFAOYSA-N
XLogP2.08
TPSA180.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.08
H-Bond Donors ≤ 54
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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Related Compounds

propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
CID 89288717
3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750586
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276304
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404
dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate
CID 15940217
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(dimethylsulfamoyl)propoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11627851
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
CID 24752893
2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
CID 25026945
methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
CID 90896775
3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
CID 11690136
2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate
CID 121385483

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?
The IUPAC name of propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate (CID 89288719) is propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate.
What is the SMILES notation for propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?
The canonical SMILES for propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate is CC(C)OC(=O)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?
The InChIKey is STULMWKOXQGUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7O4/c1-13(2)34-16(31)10-12-33-15-8-6-14(7-9-15)5-3-4-11-27-22(26)30-21(32)17-19(24)29-20(25)18(23)28-17/h6-9,13H,3-5,10-12H2,1-2H3,(H4,24,25,29)(H3,26,27,30,32).
What are the key properties of propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?
propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate has a molecular weight of 491.98 g/mol, XLogP of 2.08, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate is sourced from PubChem (CID 89288719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).