2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide

C38H52F2N8O5 — CID 145216333

About 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide

2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide (PubChem CID 145216333) has the molecular formula C38H52F2N8O5 and a molecular weight of 738.88 g/mol. Its IUPAC name is 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide.

Molecular Properties

• Compound Name: 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide
• PubChem CID: 145216333
• Molecular Formula: C38H52F2N8O5
• Molecular Weight: 738.88 g/mol
• Exact Mass: 738.40
• IUPAC Name: 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide
• SMILES: CC(=O)NC(CCCCN)C(=O)NCCNC(=O)C(N)CCN(C(=O)CN=O)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H52F2N8O5/c1-25(49)46-32(12-8-9-16-41)37(52)44-18-17-43-36(51)31(42)15-19-48(34(50)22-45-53)35(38(2,3)4)33-20-27(29-21-28(39)13-14-30(29)40)24-47(33)23-26-10-6-5-7-11-26/h5-7,10-11,13-14,20-21,24,31-32,35H,8-9,12,15-19,22-23,41-42H2,1-4H3,(H,43,51)(H,44,52)(H,46,49)
• InChIKey: XKWMPNPRHHUPMX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 194.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.88
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide?

The IUPAC name of 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide (CID 145216333) is 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide.

What is the SMILES notation for 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide?

The canonical SMILES for 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide is CC(=O)NC(CCCCN)C(=O)NCCNC(=O)C(N)CCN(C(=O)CN=O)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide?

The InChIKey is XKWMPNPRHHUPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F2N8O5/c1-25(49)46-32(12-8-9-16-41)37(52)44-18-17-43-36(51)31(42)15-19-48(34(50)22-45-53)35(38(2,3)4)33-20-27(29-21-28(39)13-14-30(29)40)24-47(33)23-26-10-6-5-7-11-26/h5-7,10-11,13-14,20-21,24,31-32,35H,8-9,12,15-19,22-23,41-42H2,1-4H3,(H,43,51)(H,44,52)(H,46,49).

What are the key properties of 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide?

2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide has a molecular weight of 738.88 g/mol, XLogP of 3.75, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-6-amino-N-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-nitrosoacetyl)amino]butanoyl]amino]ethyl]hexanamide is sourced from PubChem (CID 145216333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).