3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide

C43H57N3O4 — CID 70459433

About 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide

3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide (PubChem CID 70459433) has the molecular formula C43H57N3O4 and a molecular weight of 679.95 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide.

Molecular Properties

• Compound Name: 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
• PubChem CID: 70459433
• Molecular Formula: C43H57N3O4
• Molecular Weight: 679.95 g/mol
• Exact Mass: 679.43
• IUPAC Name: 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
• SMILES: CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
• InChI: InChI=1S/C43H57N3O4/c1-7-30(6)27-44-41(48)26-40(47)38(22-28(2)3)45-43(50)39(23-29(4)5)46-42(49)35(24-33-18-12-16-31-14-8-10-20-36(31)33)25-34-19-13-17-32-15-9-11-21-37(32)34/h8-21,28-30,35,38-40,47H,7,22-27H2,1-6H3,(H,44,48)(H,45,50)(H,46,49)/t30?,38?,39-,40?/m0/s1
• InChIKey: KQMMGURMNGVFML-HKBCERQESA-N
• XLogP: 7.37
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.95
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide?

The IUPAC name of 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide (CID 70459433) is 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide.

What is the SMILES notation for 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide?

The canonical SMILES for 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide is CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.

What is the InChIKey of 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide?

The InChIKey is KQMMGURMNGVFML-HKBCERQESA-N. The full InChI is InChI=1S/C43H57N3O4/c1-7-30(6)27-44-41(48)26-40(47)38(22-28(2)3)45-43(50)39(23-29(4)5)46-42(49)35(24-33-18-12-16-31-14-8-10-20-36(31)33)25-34-19-13-17-32-15-9-11-21-37(32)34/h8-21,28-30,35,38-40,47H,7,22-27H2,1-6H3,(H,44,48)(H,45,50)(H,46,49)/t30?,38?,39-,40?/m0/s1.

What are the key properties of 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide?

3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide has a molecular weight of 679.95 g/mol, XLogP of 7.37, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide is sourced from PubChem (CID 70459433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).