2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate

C22H35N7O4 — CID 152918300

IUPAC2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate
SMILESCC(C)NCCC(=O)OCCn1cc(CNC(=O)C(CC2=CCC=N2)NC(=O)C(C)C)nn1
InChIInChI=1S/C22H35N7O4/c1-15(2)21(31)26-19(12-17-6-5-8-24-17)22(32)25-13-18-14-29(28-27-18)10-11-33-20(30)7-9-23-16(3)4/h6,8,14-16,19,23H,5,7,9-13H2,1-4H3,(H,25,32)(H,26,31)
InChIKeyUIODKDYJZNIXLQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP0.71
Rot. Bonds14

About 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate

2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate (PubChem CID 152918300) has the molecular formula C22H35N7O4 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Name2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate
PubChem CID152918300
Molecular FormulaC22H35N7O4
Molecular Weight461.57 g/mol
Exact Mass461.28
IUPAC Name2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate
SMILESCC(C)NCCC(=O)OCCn1cc(CNC(=O)C(CC2=CCC=N2)NC(=O)C(C)C)nn1
InChIInChI=1S/C22H35N7O4/c1-15(2)21(31)26-19(12-17-6-5-8-24-17)22(32)25-13-18-14-29(28-27-18)10-11-33-20(30)7-9-23-16(3)4/h6,8,14-16,19,23H,5,7,9-13H2,1-4H3,(H,25,32)(H,26,31)
InChIKeyUIODKDYJZNIXLQ-UHFFFAOYSA-N
XLogP0.71
TPSA139.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate?
The IUPAC name of 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate (CID 152918300) is 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate.
What is the SMILES notation for 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate?
The canonical SMILES for 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate is CC(C)NCCC(=O)OCCn1cc(CNC(=O)C(CC2=CCC=N2)NC(=O)C(C)C)nn1.
What is the InChIKey of 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate?
The InChIKey is UIODKDYJZNIXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O4/c1-15(2)21(31)26-19(12-17-6-5-8-24-17)22(32)25-13-18-14-29(28-27-18)10-11-33-20(30)7-9-23-16(3)4/h6,8,14-16,19,23H,5,7,9-13H2,1-4H3,(H,25,32)(H,26,31).
What are the key properties of 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate?
2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate has a molecular weight of 461.57 g/mol, XLogP of 0.71, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(2-methylpropanoylamino)-3-(3H-pyrrol-5-yl)propanoyl]amino]methyl]triazol-1-yl]ethyl 3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 152918300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).