N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide

C28H34F3N5O7 — CID 144699378

About N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide

N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide (PubChem CID 144699378) has the molecular formula C28H34F3N5O7 and a molecular weight of 609.60 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide
• PubChem CID: 144699378
• Molecular Formula: C28H34F3N5O7
• Molecular Weight: 609.60 g/mol
• Exact Mass: 609.24
• IUPAC Name: N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(CO)cc1)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F
• InChI: InChI=1S/C28H34F3N5O7/c1-16(25(41)36-20(11-12-22(32)38)24(40)28(29,30)31)34-27(43)21(13-17-5-3-2-4-6-17)35-23(39)14-33-26(42)19-9-7-18(15-37)8-10-19/h2-10,16,20-21,24,37,40H,11-15H2,1H3,(H2,32,38)(H,33,42)(H,34,43)(H,35,39)(H,36,41)/t16-,20?,21-,24?/m0/s1
• InChIKey: CHPBJXLERKYUDS-KNEYZGLVSA-N
• XLogP: -0.19
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide?

The IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide (CID 144699378) is N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide.

What is the SMILES notation for N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide?

The canonical SMILES for N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(CO)cc1)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F.

What is the InChIKey of N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide?

The InChIKey is CHPBJXLERKYUDS-KNEYZGLVSA-N. The full InChI is InChI=1S/C28H34F3N5O7/c1-16(25(41)36-20(11-12-22(32)38)24(40)28(29,30)31)34-27(43)21(13-17-5-3-2-4-6-17)35-23(39)14-33-26(42)19-9-7-18(15-37)8-10-19/h2-10,16,20-21,24,37,40H,11-15H2,1H3,(H2,32,38)(H,33,42)(H,34,43)(H,35,39)(H,36,41)/t16-,20?,21-,24?/m0/s1.

What are the key properties of N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide?

N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide has a molecular weight of 609.60 g/mol, XLogP of -0.19, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 144699378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).