(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-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide

C38H53F2N9O10S2 — CID 159430833

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-phenoxyphenyl)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-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide (PubChem CID 159430833) has the molecular formula C38H53F2N9O10S2 and a molecular weight of 898.02 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-phenoxyphenyl)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-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide
• PubChem CID: 159430833
• Molecular Formula: C38H53F2N9O10S2
• Molecular Weight: 898.02 g/mol
• Exact Mass: 897.33
• 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-phenoxyphenyl)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.NC(N)=NCCC[C@@H](NS(=O)(=O)c1cc(F)c(Oc2ccccc2)c(F)c1)C(=O)NO
• InChI: InChI=1S/C20H32N4O5S.C18H21F2N5O5S/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;19-13-9-12(10-14(20)16(13)30-11-5-2-1-3-6-11)31(28,29)25-15(17(26)24-27)7-4-8-23-18(21)22/h15H,6-10,21H2,1-5H3,(H,25,26)(H3,22,23,24);1-3,5-6,9-10,15,25,27H,4,7-8H2,(H,24,26)(H4,21,22,23)/t2*15-/m11/s1
• InChIKey: LQYQXKZECHEMGX-PZYGRECOSA-N
• XLogP: 2.46
• TPSA: 326.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.02
LogP ≤ 5	2.46
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-phenoxyphenyl)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-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide (CID 159430833) 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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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.NC(N)=NCCC[C@@H](NS(=O)(=O)c1cc(F)c(Oc2ccccc2)c(F)c1)C(=O)NO.

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-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide?

The InChIKey is LQYQXKZECHEMGX-PZYGRECOSA-N. The full InChI is InChI=1S/C20H32N4O5S.C18H21F2N5O5S/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;19-13-9-12(10-14(20)16(13)30-11-5-2-1-3-6-11)31(28,29)25-15(17(26)24-27)7-4-8-23-18(21)22/h15H,6-10,21H2,1-5H3,(H,25,26)(H3,22,23,24);1-3,5-6,9-10,15,25,27H,4,7-8H2,(H,24,26)(H4,21,22,23)/t2*15-/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-phenoxyphenyl)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-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide has a molecular weight of 898.02 g/mol, XLogP of 2.46, 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-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide is sourced from PubChem (CID 159430833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).