(2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C29H51N3O6 — CID 23626271

About (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 23626271) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 23626271
• Molecular Formula: C29H51N3O6
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.38
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(N)=O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C29H51N3O6/c1-19(2)22(15-21-10-11-26(37-6)27(16-21)38-14-8-13-36-5)17-24(30)25(33)18-23(20(3)4)29(35)32-12-7-9-28(31)34/h10-11,16,19-20,22-25,33H,7-9,12-15,17-18,30H2,1-6H3,(H2,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1
• InChIKey: LMCVDCIHZUTNIB-QORCZRPOSA-N
• XLogP: 3.05
• TPSA: 146.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 23626271) is (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(N)=O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is LMCVDCIHZUTNIB-QORCZRPOSA-N. The full InChI is InChI=1S/C29H51N3O6/c1-19(2)22(15-21-10-11-26(37-6)27(16-21)38-14-8-13-36-5)17-24(30)25(33)18-23(20(3)4)29(35)32-12-7-9-28(31)34/h10-11,16,19-20,22-25,33H,7-9,12-15,17-18,30H2,1-6H3,(H2,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 537.74 g/mol, XLogP of 3.05, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 23626271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).