3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen

C30H49N5O5 — CID 143060790

About 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen

3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen (PubChem CID 143060790) has the molecular formula C30H49N5O5 and a molecular weight of 559.75 g/mol. Its IUPAC name is 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen
• PubChem CID: 143060790
• Molecular Formula: C30H49N5O5
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.37
• IUPAC Name: 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen
• SMILES: COc1c(NC(=O)c2ccc(C)c(N/C=C(\N)C(=O)NCC(C)(C)C)c2)cc(C(C)(C)C)cc1C1OCCO1.N.[H][H].[H][H]
• InChI: InChI=1S/C30H42N4O5.H3N.2H2/c1-18-9-10-19(13-23(18)32-16-22(31)27(36)33-17-29(2,3)4)26(35)34-24-15-20(30(5,6)7)14-21(25(24)37-8)28-38-11-12-39-28;;;/h9-10,13-16,28,32H,11-12,17,31H2,1-8H3,(H,33,36)(H,34,35);1H3;2*1H/b22-16-
• InChIKey: MCQAWJIMGRNZCP-ACIZSESESA-N
• XLogP: 5.63
• TPSA: 158.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen?

The IUPAC name of 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen (CID 143060790) is 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen.

What is the SMILES notation for 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen?

The canonical SMILES for 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen is COc1c(NC(=O)c2ccc(C)c(N/C=C(\N)C(=O)NCC(C)(C)C)c2)cc(C(C)(C)C)cc1C1OCCO1.N.[H][H].[H][H].

What is the InChIKey of 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen?

The InChIKey is MCQAWJIMGRNZCP-ACIZSESESA-N. The full InChI is InChI=1S/C30H42N4O5.H3N.2H2/c1-18-9-10-19(13-23(18)32-16-22(31)27(36)33-17-29(2,3)4)26(35)34-24-15-20(30(5,6)7)14-21(25(24)37-8)28-38-11-12-39-28;;;/h9-10,13-16,28,32H,11-12,17,31H2,1-8H3,(H,33,36)(H,34,35);1H3;2*1H/b22-16-;;;.

What are the key properties of 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen?

3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen has a molecular weight of 559.75 g/mol, XLogP of 5.63, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen is sourced from PubChem (CID 143060790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).