2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide

C18H31N5O3 — CID 170201705

IUPAC2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide
SMILESCC(C)C(=O)C(CCCCNC(=O)CCc1cn(C(C)C)nn1)C(N)=O
InChIInChI=1S/C18H31N5O3/c1-12(2)17(25)15(18(19)26)7-5-6-10-20-16(24)9-8-14-11-23(13(3)4)22-21-14/h11-13,15H,5-10H2,1-4H3,(H2,19,26)(H,20,24)
InChIKeyRCICBSYVLAJVCR-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.40
Rot. Bonds12

About 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide

2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide (PubChem CID 170201705) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide.

Molecular Properties

Compound Name2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide
PubChem CID170201705
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide
SMILESCC(C)C(=O)C(CCCCNC(=O)CCc1cn(C(C)C)nn1)C(N)=O
InChIInChI=1S/C18H31N5O3/c1-12(2)17(25)15(18(19)26)7-5-6-10-20-16(24)9-8-14-11-23(13(3)4)22-21-14/h11-13,15H,5-10H2,1-4H3,(H2,19,26)(H,20,24)
InChIKeyRCICBSYVLAJVCR-UHFFFAOYSA-N
XLogP1.40
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide?
The IUPAC name of 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide (CID 170201705) is 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide.
What is the SMILES notation for 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide?
The canonical SMILES for 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide is CC(C)C(=O)C(CCCCNC(=O)CCc1cn(C(C)C)nn1)C(N)=O.
What is the InChIKey of 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide?
The InChIKey is RCICBSYVLAJVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-12(2)17(25)15(18(19)26)7-5-6-10-20-16(24)9-8-14-11-23(13(3)4)22-21-14/h11-13,15H,5-10H2,1-4H3,(H2,19,26)(H,20,24).
What are the key properties of 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide?
2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide has a molecular weight of 365.48 g/mol, XLogP of 1.40, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide is sourced from PubChem (CID 170201705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).