5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid

C16H26N6O5 — CID 123405412

IUPAC5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
SMILESC=CCOC(=O)NC(c1cn(C(CCCNC(N)=O)C(=O)O)nn1)C(C)C
InChIInChI=1S/C16H26N6O5/c1-4-8-27-16(26)19-13(10(2)3)11-9-22(21-20-11)12(14(23)24)6-5-7-18-15(17)25/h4,9-10,12-13H,1,5-8H2,2-3H3,(H,19,26)(H,23,24)(H3,17,18,25)
InChIKeyRTIYQOZMTURSDU-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.96
Rot. Bonds11

About 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid

5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid (PubChem CID 123405412) has the molecular formula C16H26N6O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
PubChem CID123405412
Molecular FormulaC16H26N6O5
Molecular Weight382.42 g/mol
Exact Mass382.20
IUPAC Name5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
SMILESC=CCOC(=O)NC(c1cn(C(CCCNC(N)=O)C(=O)O)nn1)C(C)C
InChIInChI=1S/C16H26N6O5/c1-4-8-27-16(26)19-13(10(2)3)11-9-22(21-20-11)12(14(23)24)6-5-7-18-15(17)25/h4,9-10,12-13H,1,5-8H2,2-3H3,(H,19,26)(H,23,24)(H3,17,18,25)
InChIKeyRTIYQOZMTURSDU-UHFFFAOYSA-N
XLogP0.96
TPSA161.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid (CID 123405412) is 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid is C=CCOC(=O)NC(c1cn(C(CCCNC(N)=O)C(=O)O)nn1)C(C)C.
What is the InChIKey of 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid?
The InChIKey is RTIYQOZMTURSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O5/c1-4-8-27-16(26)19-13(10(2)3)11-9-22(21-20-11)12(14(23)24)6-5-7-18-15(17)25/h4,9-10,12-13H,1,5-8H2,2-3H3,(H,19,26)(H,23,24)(H3,17,18,25).
What are the key properties of 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid?
5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid has a molecular weight of 382.42 g/mol, XLogP of 0.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 123405412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).