(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide

C39H55F2N9O10S2 — CID 160797032

About (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide

(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide (PubChem CID 160797032) has the molecular formula C39H55F2N9O10S2 and a molecular weight of 912.05 g/mol. Its IUPAC name is (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide
• PubChem CID: 160797032
• Molecular Formula: C39H55F2N9O10S2
• Molecular Weight: 912.05 g/mol
• Exact Mass: 911.35
• IUPAC Name: (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](N)C(=O)O)c(C)c2c1OC(C)(C)CC2.Cc1ccc(Oc2c(F)cc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)NO)cc2F)cc1
• InChI: InChI=1S/C20H32N4O5S.C19H23F2N5O5S/c1-11-12(2)17(13(3)14-8-9-20(4,5)29-16(11)14)30(27,28)24-19(22)23-10-6-7-15(21)18(25)26;1-11-4-6-12(7-5-11)31-17-14(20)9-13(10-15(17)21)32(29,30)26-16(18(27)25-28)3-2-8-24-19(22)23/h15H,6-10,21H2,1-5H3,(H,25,26)(H3,22,23,24);4-7,9-10,16,26,28H,2-3,8H2,1H3,(H,25,27)(H4,22,23,24)/t15-;16-/m11/s1
• InChIKey: SCOOSFBQBNFEKQ-MHAOTKKNSA-N
• XLogP: 2.77
• TPSA: 326.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide?

The IUPAC name of (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide (CID 160797032) is (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide.

What is the SMILES notation for (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide?

The canonical SMILES for (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](N)C(=O)O)c(C)c2c1OC(C)(C)CC2.Cc1ccc(Oc2c(F)cc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)NO)cc2F)cc1.

What is the InChIKey of (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide?

The InChIKey is SCOOSFBQBNFEKQ-MHAOTKKNSA-N. The full InChI is InChI=1S/C20H32N4O5S.C19H23F2N5O5S/c1-11-12(2)17(13(3)14-8-9-20(4,5)29-16(11)14)30(27,28)24-19(22)23-10-6-7-15(21)18(25)26;1-11-4-6-12(7-5-11)31-17-14(20)9-13(10-15(17)21)32(29,30)26-16(18(27)25-28)3-2-8-24-19(22)23/h15H,6-10,21H2,1-5H3,(H,25,26)(H3,22,23,24);4-7,9-10,16,26,28H,2-3,8H2,1H3,(H,25,27)(H4,22,23,24)/t15-;16-/m11/s1.

What are the key properties of (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide?

(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide has a molecular weight of 912.05 g/mol, XLogP of 2.77, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfonylamino]-N-hydroxypentanamide is sourced from PubChem (CID 160797032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).