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

C38H43N5O5 — CID 67701715

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

N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 67701715) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• PubChem CID: 67701715
• Molecular Formula: C38H43N5O5
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.33
• IUPAC Name: N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• SMILES: COc1ccc2[nH]cc(C3=CCN(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)CN(Cc4ccc(OC)c(OC)c4)C(C)=O)CC3)c2c1
• InChI: InChI=1S/C38H43N5O5/c1-25(44)43(22-26-9-12-36(47-3)37(17-26)48-4)23-29(18-28-20-39-34-8-6-5-7-31(28)34)41-38(45)24-42-15-13-27(14-16-42)33-21-40-35-11-10-30(46-2)19-32(33)35/h5-13,17,19-21,29,39-40H,14-16,18,22-24H2,1-4H3,(H,41,45)/t29-/m1/s1
• InChIKey: RXEIUIPDDGZBAM-GDLZYMKVSA-N
• XLogP: 5.54
• TPSA: 111.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The IUPAC name of N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 67701715) is N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.

What is the SMILES notation for N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The canonical SMILES for N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is COc1ccc2[nH]cc(C3=CCN(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)CN(Cc4ccc(OC)c(OC)c4)C(C)=O)CC3)c2c1.

What is the InChIKey of N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The InChIKey is RXEIUIPDDGZBAM-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H43N5O5/c1-25(44)43(22-26-9-12-36(47-3)37(17-26)48-4)23-29(18-28-20-39-34-8-6-5-7-31(28)34)41-38(45)24-42-15-13-27(14-16-42)33-21-40-35-11-10-30(46-2)19-32(33)35/h5-13,17,19-21,29,39-40H,14-16,18,22-24H2,1-4H3,(H,41,45)/t29-/m1/s1.

What are the key properties of N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 649.79 g/mol, XLogP of 5.54, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 67701715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).