N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C35H43N5O3 — CID 154618184

About N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 154618184) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
• PubChem CID: 154618184
• Molecular Formula: C35H43N5O3
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.34
• IUPAC Name: N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](N)C2Cc3ccccc3C2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C35H43N5O3/c1-2-32(41)38-31(35(43)40-18-16-39(17-19-40)24-27-8-4-3-5-9-27)20-25-12-14-26(15-13-25)23-37-34(42)33(36)30-21-28-10-6-7-11-29(28)22-30/h3-15,30-31,33H,2,16-24,36H2,1H3,(H,37,42)(H,38,41)/t31-,33+/m1/s1
• InChIKey: USXGFPDKIYAOKQ-VTIYRKAUSA-N
• XLogP: 2.83
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?

The IUPAC name of N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 154618184) is N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?

The canonical SMILES for N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](N)C2Cc3ccccc3C2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?

The InChIKey is USXGFPDKIYAOKQ-VTIYRKAUSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-2-32(41)38-31(35(43)40-18-16-39(17-19-40)24-27-8-4-3-5-9-27)20-25-12-14-26(15-13-25)23-37-34(42)33(36)30-21-28-10-6-7-11-29(28)22-30/h3-15,30-31,33H,2,16-24,36H2,1H3,(H,37,42)(H,38,41)/t31-,33+/m1/s1.

What are the key properties of N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?

N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 581.76 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 154618184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).