3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

C29H43N7O2S — CID 143110718

About 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (PubChem CID 143110718) has the molecular formula C29H43N7O2S and a molecular weight of 553.78 g/mol. Its IUPAC name is 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• PubChem CID: 143110718
• Molecular Formula: C29H43N7O2S
• Molecular Weight: 553.78 g/mol
• Exact Mass: 553.32
• IUPAC Name: 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• SMILES: COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(N)/C(C)=C(\C)N(N)C2CC2)c1
• InChI: InChI=1S/C29H43N7O2S/c1-17-9-10-20(13-26(17)35(31)16-23(30)18(2)19(3)36(32)22-11-12-22)28(37)33-24-14-21(29(4,5)6)15-25(34-39-8)27(24)38-7/h9-10,13-16,22,34H,11-12,30-32H2,1-8H3,(H,33,37)/b19-18+,23-16-
• InChIKey: BXAFLHODYYZPDO-MLNMHTJZSA-N
• XLogP: 5.36
• TPSA: 134.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.78
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (CID 143110718) is 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(N)/C(C)=C(\C)N(N)C2CC2)c1.

What is the InChIKey of 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The InChIKey is BXAFLHODYYZPDO-MLNMHTJZSA-N. The full InChI is InChI=1S/C29H43N7O2S/c1-17-9-10-20(13-26(17)35(31)16-23(30)18(2)19(3)36(32)22-11-12-22)28(37)33-24-14-21(29(4,5)6)15-25(34-39-8)27(24)38-7/h9-10,13-16,22,34H,11-12,30-32H2,1-8H3,(H,33,37)/b19-18+,23-16-.

What are the key properties of 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide has a molecular weight of 553.78 g/mol, XLogP of 5.36, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 143110718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).