3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C23H32ClN11O3 — CID 89136542

About 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89136542) has the molecular formula C23H32ClN11O3 and a molecular weight of 546.04 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 89136542
• Molecular Formula: C23H32ClN11O3
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.24
• IUPAC Name: 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
• SMILES: C=C(/C=C(\C=C/N)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)NC(=O)NC(C)C
• InChI: InChI=1S/C23H32ClN11O3/c1-12(2)29-22(38)30-13(3)10-14(4-7-25)20(37)35-8-5-23(6-9-35)11-28-21(34-23)33-19(36)15-17(26)32-18(27)16(24)31-15/h4,7,10,12H,3,5-6,8-9,11,25H2,1-2H3,(H4,26,27,32)(H2,29,30,38)(H2,28,33,34,36)/b7-4-,14-10+
• InChIKey: AVUUZFVAMAKROG-LDSXEJPISA-N
• XLogP: -0.04
• TPSA: 218.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89136542) is 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=C(/C=C(\C=C/N)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)NC(=O)NC(C)C.

What is the InChIKey of 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?

The InChIKey is AVUUZFVAMAKROG-LDSXEJPISA-N. The full InChI is InChI=1S/C23H32ClN11O3/c1-12(2)29-22(38)30-13(3)10-14(4-7-25)20(37)35-8-5-23(6-9-35)11-28-21(34-23)33-19(36)15-17(26)32-18(27)16(24)31-15/h4,7,10,12H,3,5-6,8-9,11,25H2,1-2H3,(H4,26,27,32)(H2,29,30,38)(H2,28,33,34,36)/b7-4-,14-10+.

What are the key properties of 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 546.04 g/mol, XLogP of -0.04, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[8-[(2E)-2-[(Z)-2-aminoethenyl]-4-(propan-2-ylcarbamoylamino)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89136542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).