N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C29H51N3O5 — CID 45270275

About N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 45270275) has the molecular formula C29H51N3O5 and a molecular weight of 521.74 g/mol. Its IUPAC name is N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 45270275
• Molecular Formula: C29H51N3O5
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.38
• IUPAC Name: N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C)C(C)C
• InChI: InChI=1S/C29H51N3O5/c1-8-10-14-31-28(34)24(20(3)4)18-26(33)25(30)19-32(21(5)6)29(35)23-13-12-22(9-2)27(17-23)37-16-11-15-36-7/h12-13,17,20-21,24-26,33H,8-11,14-16,18-19,30H2,1-7H3,(H,31,34)/t24-,25-,26-/m0/s1
• InChIKey: NGPMIGMGKFRAJT-GSDHBNRESA-N
• XLogP: 3.78
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 45270275) is N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C)C(C)C.

What is the InChIKey of N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is NGPMIGMGKFRAJT-GSDHBNRESA-N. The full InChI is InChI=1S/C29H51N3O5/c1-8-10-14-31-28(34)24(20(3)4)18-26(33)25(30)19-32(21(5)6)29(35)23-13-12-22(9-2)27(17-23)37-16-11-15-36-7/h12-13,17,20-21,24-26,33H,8-11,14-16,18-19,30H2,1-7H3,(H,31,34)/t24-,25-,26-/m0/s1.

What are the key properties of N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 521.74 g/mol, XLogP of 3.78, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 45270275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).