N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

C29H39N5O4 — CID 56597576

About N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 56597576) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 56597576
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C29H39N5O4/c1-20(2)26(19-35)32-27(36)21(3)30-29(38)25(18-22-8-6-5-7-9-22)31-28(37)23-10-12-24(13-11-23)34-16-14-33(4)15-17-34/h5-13,19-21,25-26H,14-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,36)/t21-,25+,26+/m0/s1
• InChIKey: HFVCQAVHWAVVIE-RMUDUWAUSA-N
• XLogP: 1.62
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 56597576) is N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is HFVCQAVHWAVVIE-RMUDUWAUSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-20(2)26(19-35)32-27(36)21(3)30-29(38)25(18-22-8-6-5-7-9-22)31-28(37)23-10-12-24(13-11-23)34-16-14-33(4)15-17-34/h5-13,19-21,25-26H,14-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,36)/t21-,25+,26+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 521.66 g/mol, XLogP of 1.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 56597576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).