(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid

C38H46N2O5 — CID 14073091

About (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid

(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid (PubChem CID 14073091) has the molecular formula C38H46N2O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid.

Molecular Properties

• Compound Name: (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
• PubChem CID: 14073091
• Molecular Formula: C38H46N2O5
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.34
• IUPAC Name: (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
• SMILES: CC(C)C[C@H](NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
• InChI: InChI=1S/C38H46N2O5/c1-24(2)19-33(35(41)23-36(42)43)39-38(45)34(20-25(3)4)40-37(44)30(21-28-15-9-13-26-11-5-7-17-31(26)28)22-29-16-10-14-27-12-6-8-18-32(27)29/h5-18,24-25,30,33-35,41H,19-23H2,1-4H3,(H,39,45)(H,40,44)(H,42,43)/t33-,34-,35-/m0/s1
• InChIKey: YPVMYYGHXDKFGL-IMKBVMFZSA-N
• XLogP: 6.29
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid (CID 14073091) is (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid.

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

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

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

The InChIKey is YPVMYYGHXDKFGL-IMKBVMFZSA-N. The full InChI is InChI=1S/C38H46N2O5/c1-24(2)19-33(35(41)23-36(42)43)39-38(45)34(20-25(3)4)40-37(44)30(21-28-15-9-13-26-11-5-7-17-31(26)28)22-29-16-10-14-27-12-6-8-18-32(27)29/h5-18,24-25,30,33-35,41H,19-23H2,1-4H3,(H,39,45)(H,40,44)(H,42,43)/t33-,34-,35-/m0/s1.

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

(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid has a molecular weight of 610.80 g/mol, XLogP of 6.29, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid is sourced from PubChem (CID 14073091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).