[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane

C32H47BN6O8 — CID 159378822

About [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane (PubChem CID 159378822) has the molecular formula C32H47BN6O8 and a molecular weight of 654.57 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane
• PubChem CID: 159378822
• Molecular Formula: C32H47BN6O8
• Molecular Weight: 654.57 g/mol
• Exact Mass: 654.35
• IUPAC Name: [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane
• SMILES: C.CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCNC(=O)OCC1c2ccccc2-c2ccccc21)B(O)O
• InChI: InChI=1S/C31H43BN6O8.CH4/c1-20(2)17-28(32(42)43)36-29(40)21(9-7-15-34-30(33)37-38(44)45)18-22(39)10-8-16-35-31(41)46-19-27-25-13-5-3-11-23(25)24-12-4-6-14-26(24)27;/h3-6,11-14,20-21,27-28,42-43H,7-10,15-19H2,1-2H3,(H,35,41)(H,36,40)(H3,33,34,37);1H4/t21-,28+;/m1./s1
• InChIKey: LKQOFEKQRPYAHO-YKOZSTOFSA-N
• XLogP: 2.94
• TPSA: 218.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane?

The IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane (CID 159378822) is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane.

What is the SMILES notation for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane?

The canonical SMILES for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane is C.CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCNC(=O)OCC1c2ccccc2-c2ccccc21)B(O)O.

What is the InChIKey of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane?

The InChIKey is LKQOFEKQRPYAHO-YKOZSTOFSA-N. The full InChI is InChI=1S/C31H43BN6O8.CH4/c1-20(2)17-28(32(42)43)36-29(40)21(9-7-15-34-30(33)37-38(44)45)18-22(39)10-8-16-35-31(41)46-19-27-25-13-5-3-11-23(25)24-12-4-6-14-26(24)27;/h3-6,11-14,20-21,27-28,42-43H,7-10,15-19H2,1-2H3,(H,35,41)(H,36,40)(H3,33,34,37);1H4/t21-,28+;/m1./s1.

What are the key properties of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane?

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane has a molecular weight of 654.57 g/mol, XLogP of 2.94, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane is sourced from PubChem (CID 159378822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).