[(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate

C30H37N5O6 — CID 155759234

About [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate

[(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate (PubChem CID 155759234) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate.

Molecular Properties

• Compound Name: [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate
• PubChem CID: 155759234
• Molecular Formula: C30H37N5O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.27
• IUPAC Name: [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate
• SMILES: CC(C)Oc1ccc(C(=O)O/N=C(\N)c2cccc3c2CC[C@@H]3N(C(=O)OCC(=O)N(C)C)C(C)(C)C)cc1C#N
• InChI: InChI=1S/C30H37N5O6/c1-18(2)40-25-14-11-19(15-20(25)16-31)28(37)41-33-27(32)23-10-8-9-22-21(23)12-13-24(22)35(30(3,4)5)29(38)39-17-26(36)34(6)7/h8-11,14-15,18,24H,12-13,17H2,1-7H3,(H2,32,33)/t24-/m0/s1
• InChIKey: CJJDTZGOBGFPIB-DEOSSOPVSA-N
• XLogP: 4.14
• TPSA: 147.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate?

The IUPAC name of [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate (CID 155759234) is [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate.

What is the SMILES notation for [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate?

The canonical SMILES for [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)O/N=C(\N)c2cccc3c2CC[C@@H]3N(C(=O)OCC(=O)N(C)C)C(C)(C)C)cc1C#N.

What is the InChIKey of [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate?

The InChIKey is CJJDTZGOBGFPIB-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-18(2)40-25-14-11-19(15-20(25)16-31)28(37)41-33-27(32)23-10-8-9-22-21(23)12-13-24(22)35(30(3,4)5)29(38)39-17-26(36)34(6)7/h8-11,14-15,18,24H,12-13,17H2,1-7H3,(H2,32,33)/t24-/m0/s1.

What are the key properties of [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate?

[(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate has a molecular weight of 563.66 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate is sourced from PubChem (CID 155759234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).