methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate

C34H45N5O6 — CID 15924139

About methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate

methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate (PubChem CID 15924139) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate.

Molecular Properties

• Compound Name: methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate
• PubChem CID: 15924139
• Molecular Formula: C34H45N5O6
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.34
• IUPAC Name: methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate
• SMILES: COC(=O)C(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12
• InChI: InChI=1S/C34H45N5O6/c1-22(2)16-28(31(41)34(44)45-3)37-33(43)29(19-26-20-35-21-36-26)38-32(42)25(18-30(40)39-14-7-4-8-15-39)17-24-12-9-11-23-10-5-6-13-27(23)24/h5-6,9-13,20-22,25,28-29,31,41H,4,7-8,14-19H2,1-3H3,(H,35,36)(H,37,43)(H,38,42)/t25?,28-,29-,31?/m0/s1
• InChIKey: JNHZXGXHSIXVBS-KCSHGOMNSA-N
• XLogP: 2.92
• TPSA: 153.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate?

The IUPAC name of methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate (CID 15924139) is methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate.

What is the SMILES notation for methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate?

The canonical SMILES for methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate is COC(=O)C(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12.

What is the InChIKey of methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate?

The InChIKey is JNHZXGXHSIXVBS-KCSHGOMNSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-22(2)16-28(31(41)34(44)45-3)37-33(43)29(19-26-20-35-21-36-26)38-32(42)25(18-30(40)39-14-7-4-8-15-39)17-24-12-9-11-23-10-5-6-13-27(23)24/h5-6,9-13,20-22,25,28-29,31,41H,4,7-8,14-19H2,1-3H3,(H,35,36)(H,37,43)(H,38,42)/t25?,28-,29-,31?/m0/s1.

What are the key properties of methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate?

methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate has a molecular weight of 619.76 g/mol, XLogP of 2.92, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate is sourced from PubChem (CID 15924139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).