N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide

C44H49FN6O2 — CID 67702260

About N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide

N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide (PubChem CID 67702260) has the molecular formula C44H49FN6O2 and a molecular weight of 712.91 g/mol. Its IUPAC name is N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide
• PubChem CID: 67702260
• Molecular Formula: C44H49FN6O2
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.39
• IUPAC Name: N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide
• SMILES: CC(=O)N(Cc1cc(C)c(C)c(C)c1)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(c2c[nH]c3ccc(Nc4ccc(F)cc4)cc23)CC1
• InChI: InChI=1S/C44H49FN6O2/c1-28-19-32(20-29(2)30(28)3)25-51(31(4)52)26-38(21-34-23-46-42-8-6-5-7-39(34)42)49-44(53)27-50-17-15-33(16-18-50)41-24-47-43-14-13-37(22-40(41)43)48-36-11-9-35(45)10-12-36/h5-14,19-20,22-24,33,38,46-48H,15-18,21,25-27H2,1-4H3,(H,49,53)/t38-/m1/s1
• InChIKey: GNMAZCFNOTYVNA-KXQOOQHDSA-N
• XLogP: 8.41
• TPSA: 96.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide?

The IUPAC name of N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide (CID 67702260) is N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide?

The canonical SMILES for N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide is CC(=O)N(Cc1cc(C)c(C)c(C)c1)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(c2c[nH]c3ccc(Nc4ccc(F)cc4)cc23)CC1.

What is the InChIKey of N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide?

The InChIKey is GNMAZCFNOTYVNA-KXQOOQHDSA-N. The full InChI is InChI=1S/C44H49FN6O2/c1-28-19-32(20-29(2)30(28)3)25-51(31(4)52)26-38(21-34-23-46-42-8-6-5-7-39(34)42)49-44(53)27-50-17-15-33(16-18-50)41-24-47-43-14-13-37(22-40(41)43)48-36-11-9-35(45)10-12-36/h5-14,19-20,22-24,33,38,46-48H,15-18,21,25-27H2,1-4H3,(H,49,53)/t38-/m1/s1.

What are the key properties of N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide?

N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide has a molecular weight of 712.91 g/mol, XLogP of 8.41, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 67702260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).