2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine

C26H43N5O5S — CID 57249182

About 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine

2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine (PubChem CID 57249182) has the molecular formula C26H43N5O5S and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine
• PubChem CID: 57249182
• Molecular Formula: C26H43N5O5S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.30
• IUPAC Name: 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine
• SMILES: Cc1c(C)c(S(=O)(=O)N[C@@H](CC(C)C)C(=O)C(=O)[C@@H](N)CCCN=C(N)N)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C26H43N5O5S/c1-14(2)13-20(22(33)21(32)19(27)9-8-12-30-25(28)29)31-37(34,35)24-16(4)15(3)23-18(17(24)5)10-11-26(6,7)36-23/h14,19-20,31H,8-13,27H2,1-7H3,(H4,28,29,30)/t19-,20-/m0/s1
• InChIKey: MMULVUQXQNFFCU-PMACEKPBSA-N
• XLogP: 1.93
• TPSA: 179.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine?

The IUPAC name of 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine (CID 57249182) is 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine.

What is the SMILES notation for 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine?

The canonical SMILES for 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine is Cc1c(C)c(S(=O)(=O)N[C@@H](CC(C)C)C(=O)C(=O)[C@@H](N)CCCN=C(N)N)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine?

The InChIKey is MMULVUQXQNFFCU-PMACEKPBSA-N. The full InChI is InChI=1S/C26H43N5O5S/c1-14(2)13-20(22(33)21(32)19(27)9-8-12-30-25(28)29)31-37(34,35)24-16(4)15(3)23-18(17(24)5)10-11-26(6,7)36-23/h14,19-20,31H,8-13,27H2,1-7H3,(H4,28,29,30)/t19-,20-/m0/s1.

What are the key properties of 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine?

2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine has a molecular weight of 537.73 g/mol, XLogP of 1.93, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine is sourced from PubChem (CID 57249182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).