(4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide

C34H54N4O5 — CID 70046268

About (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide

(4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide (PubChem CID 70046268) has the molecular formula C34H54N4O5 and a molecular weight of 598.83 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide.

Molecular Properties

• Compound Name: (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide
• PubChem CID: 70046268
• Molecular Formula: C34H54N4O5
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.41
• IUPAC Name: (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide
• SMILES: CCCC[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(C(=O)NCC(C)C)C(C)O
• InChI: InChI=1S/C34H54N4O5/c1-8-9-16-29(37-32(41)23(6)36-28-17-12-14-25-13-10-11-15-26(25)28)34(43)38-30(18-21(2)3)31(40)19-27(24(7)39)33(42)35-20-22(4)5/h10-15,17,21-24,27,29-31,36,39-40H,8-9,16,18-20H2,1-7H3,(H,35,42)(H,37,41)(H,38,43)/t23?,24?,27?,29-,30-,31-/m0/s1
• InChIKey: IJDXAWNAHFBMLP-HFOCHHTCSA-N
• XLogP: 4.37
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide?

The IUPAC name of (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide (CID 70046268) is (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide.

What is the SMILES notation for (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide?

The canonical SMILES for (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide is CCCC[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(C(=O)NCC(C)C)C(C)O.

What is the InChIKey of (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide?

The InChIKey is IJDXAWNAHFBMLP-HFOCHHTCSA-N. The full InChI is InChI=1S/C34H54N4O5/c1-8-9-16-29(37-32(41)23(6)36-28-17-12-14-25-13-10-11-15-26(25)28)34(43)38-30(18-21(2)3)31(40)19-27(24(7)39)33(42)35-20-22(4)5/h10-15,17,21-24,27,29-31,36,39-40H,8-9,16,18-20H2,1-7H3,(H,35,42)(H,37,41)(H,38,43)/t23?,24?,27?,29-,30-,31-/m0/s1.

What are the key properties of (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide?

(4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide has a molecular weight of 598.83 g/mol, XLogP of 4.37, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide is sourced from PubChem (CID 70046268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).