N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide

C38H42FN5O2 — CID 54532123

About N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide

N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 54532123) has the molecular formula C38H42FN5O2 and a molecular weight of 619.79 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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• PubChem CID: 54532123
• Molecular Formula: C38H42FN5O2
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.33
• IUPAC Name: N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• SMILES: CC(=O)N(Cc1cc(C)c(C)c(C)c1)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
• InChI: InChI=1S/C38H42FN5O2/c1-24-15-28(16-25(2)26(24)3)21-44(27(4)45)22-32(17-30-19-40-36-8-6-5-7-33(30)36)42-38(46)23-43-13-11-29(12-14-43)35-20-41-37-10-9-31(39)18-34(35)37/h5-11,15-16,18-20,32,40-41H,12-14,17,21-23H2,1-4H3,(H,42,46)/t32-/m1/s1
• InChIKey: YXGURUNNDJIWSQ-JGCGQSQUSA-N
• XLogP: 6.58
• TPSA: 84.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 54532123) is N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is CC(=O)N(Cc1cc(C)c(C)c(C)c1)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC=C(c2c[nH]c3ccc(F)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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The InChIKey is YXGURUNNDJIWSQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H42FN5O2/c1-24-15-28(16-25(2)26(24)3)21-44(27(4)45)22-32(17-30-19-40-36-8-6-5-7-33(30)36)42-38(46)23-43-13-11-29(12-14-43)35-20-41-37-10-9-31(39)18-34(35)37/h5-11,15-16,18-20,32,40-41H,12-14,17,21-23H2,1-4H3,(H,42,46)/t32-/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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 619.79 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 3 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-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 54532123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).