(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane

C31H59N3O5 — CID 144639241

About (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane

(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane (PubChem CID 144639241) has the molecular formula C31H59N3O5 and a molecular weight of 553.83 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane
• PubChem CID: 144639241
• Molecular Formula: C31H59N3O5
• Molecular Weight: 553.83 g/mol
• Exact Mass: 553.45
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane
• SMILES: CC.CC.CNC(=O)C(C)(C)CNC(=O)C(C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(O)c1)C(C)C)C(C)C
• InChI: InChI=1S/C27H47N3O5.2C2H6/c1-16(2)19(11-18-9-10-24(35-8)23(32)12-18)13-21(28)22(31)14-20(17(3)4)25(33)30-15-27(5,6)26(34)29-7;2*1-2/h9-10,12,16-17,19-22,31-32H,11,13-15,28H2,1-8H3,(H,29,34)(H,30,33);2*1-2H3/t19-,20?,21-,22-;;/m0../s1
• InChIKey: BGOZNQXUSPYSNF-INGNYEPCSA-N
• XLogP: 4.90
• TPSA: 133.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.83
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane?

The IUPAC name of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane (CID 144639241) is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane is CC.CC.CNC(=O)C(C)(C)CNC(=O)C(C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(O)c1)C(C)C)C(C)C.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane?

The InChIKey is BGOZNQXUSPYSNF-INGNYEPCSA-N. The full InChI is InChI=1S/C27H47N3O5.2C2H6/c1-16(2)19(11-18-9-10-24(35-8)23(32)12-18)13-21(28)22(31)14-20(17(3)4)25(33)30-15-27(5,6)26(34)29-7;2*1-2/h9-10,12,16-17,19-22,31-32H,11,13-15,28H2,1-8H3,(H,29,34)(H,30,33);2*1-2H3/t19-,20?,21-,22-;;/m0../s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane?

(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane has a molecular weight of 553.83 g/mol, XLogP of 4.90, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide;ethane is sourced from PubChem (CID 144639241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).