N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C35H45N3O3 — CID 98623125

About N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 98623125) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 98623125
• Molecular Formula: C35H45N3O3
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.35
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@H](O)COc1ccccc1
• InChI: InChI=1S/C35H45N3O3/c1-26(2)38(23-30(39)25-41-31-11-7-6-8-12-31)24-34(40)37(22-27-15-17-29(18-16-27)35(3,4)5)20-19-28-21-36-33-14-10-9-13-32(28)33/h6-18,21,26,30,36,39H,19-20,22-25H2,1-5H3/t30-/m0/s1
• InChIKey: CVZDDPDJXSCPDO-PMERELPUSA-N
• XLogP: 6.19
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 98623125) is N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@H](O)COc1ccccc1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is CVZDDPDJXSCPDO-PMERELPUSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-26(2)38(23-30(39)25-41-31-11-7-6-8-12-31)24-34(40)37(22-27-15-17-29(18-16-27)35(3,4)5)20-19-28-21-36-33-14-10-9-13-32(28)33/h6-18,21,26,30,36,39H,19-20,22-25H2,1-5H3/t30-/m0/s1.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 555.76 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 98623125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).