N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide

C30H41FN4O5 — CID 123866244

IUPACN-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide
SMILESCC(CN)Oc1ccccc1CC(O)CNC(=O)C(Cc1ccc(F)cc1)NC(=O)CN(C)C(=O)C(C)C1CC1
InChIInChI=1S/C30H41FN4O5/c1-19(16-32)40-27-7-5-4-6-23(27)15-25(36)17-33-29(38)26(14-21-8-12-24(31)13-9-21)34-28(37)18-35(3)30(39)20(2)22-10-11-22/h4-9,12-13,19-20,22,25-26,36H,10-11,14-18,32H2,1-3H3,(H,33,38)(H,34,37)
InChIKeyNCSDPGGLAPTPRJ-UHFFFAOYSA-N
MW556.68 g/mol
LogP1.80
Rot. Bonds15

About N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide

N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide (PubChem CID 123866244) has the molecular formula C30H41FN4O5 and a molecular weight of 556.68 g/mol. Its IUPAC name is N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide
PubChem CID123866244
Molecular FormulaC30H41FN4O5
Molecular Weight556.68 g/mol
Exact Mass556.31
IUPAC NameN-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide
SMILESCC(CN)Oc1ccccc1CC(O)CNC(=O)C(Cc1ccc(F)cc1)NC(=O)CN(C)C(=O)C(C)C1CC1
InChIInChI=1S/C30H41FN4O5/c1-19(16-32)40-27-7-5-4-6-23(27)15-25(36)17-33-29(38)26(14-21-8-12-24(31)13-9-21)34-28(37)18-35(3)30(39)20(2)22-10-11-22/h4-9,12-13,19-20,22,25-26,36H,10-11,14-18,32H2,1-3H3,(H,33,38)(H,34,37)
InChIKeyNCSDPGGLAPTPRJ-UHFFFAOYSA-N
XLogP1.80
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide (CID 123866244) is N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide is CC(CN)Oc1ccccc1CC(O)CNC(=O)C(Cc1ccc(F)cc1)NC(=O)CN(C)C(=O)C(C)C1CC1.
What is the InChIKey of N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide?
The InChIKey is NCSDPGGLAPTPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O5/c1-19(16-32)40-27-7-5-4-6-23(27)15-25(36)17-33-29(38)26(14-21-8-12-24(31)13-9-21)34-28(37)18-35(3)30(39)20(2)22-10-11-22/h4-9,12-13,19-20,22,25-26,36H,10-11,14-18,32H2,1-3H3,(H,33,38)(H,34,37).
What are the key properties of N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide?
N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide has a molecular weight of 556.68 g/mol, XLogP of 1.80, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 123866244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).