(2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide

C30H51N3O6 — CID 66690880

About (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide

(2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide (PubChem CID 66690880) has the molecular formula C30H51N3O6 and a molecular weight of 549.75 g/mol. Its IUPAC name is (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide
• PubChem CID: 66690880
• Molecular Formula: C30H51N3O6
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.38
• IUPAC Name: (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide
• SMILES: COCCCOc1cc(C2N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C[C@H]2C(C)C)ccc1OC
• InChI: InChI=1S/C30H51N3O6/c1-18(2)21-15-23(24(34)16-22(19(3)4)28(35)32-17-30(5,6)29(31)36)33-27(21)20-10-11-25(38-8)26(14-20)39-13-9-12-37-7/h10-11,14,18-19,21-24,27,33-34H,9,12-13,15-17H2,1-8H3,(H2,31,36)(H,32,35)/t21-,22-,23-,24-,27?/m0/s1
• InChIKey: FVVZXGFELNLKQW-DXXCODDNSA-N
• XLogP: 3.44
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	3.44
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)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide?

The IUPAC name of (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide (CID 66690880) is (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide.

What is the SMILES notation for (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide?

The canonical SMILES for (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide is COCCCOc1cc(C2N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C[C@H]2C(C)C)ccc1OC.

What is the InChIKey of (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide?

The InChIKey is FVVZXGFELNLKQW-DXXCODDNSA-N. The full InChI is InChI=1S/C30H51N3O6/c1-18(2)21-15-23(24(34)16-22(19(3)4)28(35)32-17-30(5,6)29(31)36)33-27(21)20-10-11-25(38-8)26(14-20)39-13-9-12-37-7/h10-11,14,18-19,21-24,27,33-34H,9,12-13,15-17H2,1-8H3,(H2,31,36)(H,32,35)/t21-,22-,23-,24-,27?/m0/s1.

What are the key properties of (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide?

(2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide has a molecular weight of 549.75 g/mol, XLogP of 3.44, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide is sourced from PubChem (CID 66690880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).