3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide

C38H43N5O4 — CID 70460235

About 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide

3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide (PubChem CID 70460235) has the molecular formula C38H43N5O4 and a molecular weight of 633.79 g/mol. Its IUPAC name is 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide.

Molecular Properties

• Compound Name: 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide
• PubChem CID: 70460235
• Molecular Formula: C38H43N5O4
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.33
• IUPAC Name: 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide
• SMILES: CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(O)CC(N)=O
• InChI: InChI=1S/C38H43N5O4/c1-24(2)17-33(35(44)21-36(39)45)42-38(47)34(20-30-22-40-23-41-30)43-37(46)29(18-27-13-7-11-25-9-3-5-15-31(25)27)19-28-14-8-12-26-10-4-6-16-32(26)28/h3-16,22-24,29,33-35,44H,17-21H2,1-2H3,(H2,39,45)(H,40,41)(H,42,47)(H,43,46)/t33?,34-,35?/m0/s1
• InChIKey: WNAYNGCUQKJVDY-VEXWSWROSA-N
• XLogP: 4.61
• TPSA: 150.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide?

The IUPAC name of 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide (CID 70460235) is 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide.

What is the SMILES notation for 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide?

The canonical SMILES for 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide is CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(O)CC(N)=O.

What is the InChIKey of 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide?

The InChIKey is WNAYNGCUQKJVDY-VEXWSWROSA-N. The full InChI is InChI=1S/C38H43N5O4/c1-24(2)17-33(35(44)21-36(39)45)42-38(47)34(20-30-22-40-23-41-30)43-37(46)29(18-27-13-7-11-25-9-3-5-15-31(25)27)19-28-14-8-12-26-10-4-6-16-32(26)28/h3-16,22-24,29,33-35,44H,17-21H2,1-2H3,(H2,39,45)(H,40,41)(H,42,47)(H,43,46)/t33?,34-,35?/m0/s1.

What are the key properties of 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide?

3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide has a molecular weight of 633.79 g/mol, XLogP of 4.61, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide is sourced from PubChem (CID 70460235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).