tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate

C32H46N4O6 — CID 67633290

About tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate

tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate (PubChem CID 67633290) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate
• PubChem CID: 67633290
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCN2)cc1)NC(=O)OCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H46N4O6/c1-31(2,3)42-28(38)26(35-30(39)41-20-32-17-22-13-23(18-32)15-24(14-22)19-32)16-21-6-8-25(9-7-21)40-12-4-5-27(37)36-29-33-10-11-34-29/h6-9,22-24,26H,4-5,10-20H2,1-3H3,(H,35,39)(H2,33,34,36,37)/t22?,23?,24?,26-,32?/m0/s1
• InChIKey: CKRTWMKBXDEEQZ-RDVKUYOASA-N
• XLogP: 4.12
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate (CID 67633290) is tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCN2)cc1)NC(=O)OCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate?

The InChIKey is CKRTWMKBXDEEQZ-RDVKUYOASA-N. The full InChI is InChI=1S/C32H46N4O6/c1-31(2,3)42-28(38)26(35-30(39)41-20-32-17-22-13-23(18-32)15-24(14-22)19-32)16-21-6-8-25(9-7-21)40-12-4-5-27(37)36-29-33-10-11-34-29/h6-9,22-24,26H,4-5,10-20H2,1-3H3,(H,35,39)(H2,33,34,36,37)/t22?,23?,24?,26-,32?/m0/s1.

What are the key properties of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate?

tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate has a molecular weight of 582.74 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate is sourced from PubChem (CID 67633290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).