1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide

C38H50N8O4 — CID 161340811

About 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide

1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide (PubChem CID 161340811) has the molecular formula C38H50N8O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide
• PubChem CID: 161340811
• Molecular Formula: C38H50N8O4
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.40
• IUPAC Name: 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C1(C(N)O)CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C5(C(N)O)CC5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C38H50N8O4/c1-35(2,3)27(45-33(49)37(15-16-37)31(39)47)29-41-19-25(43-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26-20-42-30(44-26)28(36(4,5)6)46-34(50)38(17-18-38)32(40)48/h7-14,19-20,27-28,31-32,47-48H,15-18,39-40H2,1-6H3,(H,41,43)(H,42,44)(H,45,49)(H,46,50)/t27-,28-,31?,32?/m1/s1
• InChIKey: VMQGBKHIRZLLLM-BONBFMHJSA-N
• XLogP: 4.66
• TPSA: 208.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide (CID 161340811) is 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1(C(N)O)CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C5(C(N)O)CC5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide?

The InChIKey is VMQGBKHIRZLLLM-BONBFMHJSA-N. The full InChI is InChI=1S/C38H50N8O4/c1-35(2,3)27(45-33(49)37(15-16-37)31(39)47)29-41-19-25(43-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26-20-42-30(44-26)28(36(4,5)6)46-34(50)38(17-18-38)32(40)48/h7-14,19-20,27-28,31-32,47-48H,15-18,39-40H2,1-6H3,(H,41,43)(H,42,44)(H,45,49)(H,46,50)/t27-,28-,31?,32?/m1/s1.

What are the key properties of 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide?

1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide has a molecular weight of 682.87 g/mol, XLogP of 4.66, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161340811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).