2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid

C37H47F3IN7O5 — CID 89153337

About 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid

2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid (PubChem CID 89153337) has the molecular formula C37H47F3IN7O5 and a molecular weight of 853.72 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
• PubChem CID: 89153337
• Molecular Formula: C37H47F3IN7O5
• Molecular Weight: 853.72 g/mol
• Exact Mass: 853.26
• IUPAC Name: 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
• SMILES: Nc1c(I)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C37H47F3IN7O5/c38-37(39,40)28-19-23(20-29(41)33(28)42)21-31(34(51)46-14-7-25(8-15-46)24-5-12-45(13-6-24)22-32(49)50)44-35(52)47-16-10-27(11-17-47)48-18-9-26-3-1-2-4-30(26)43-36(48)53/h1-4,19-20,24-25,27,31H,5-18,21-22,42H2,(H,43,53)(H,44,52)(H,49,50)/t31-/m1/s1
• InChIKey: CEYJRZYASMTYMH-WJOKGBTCSA-N
• XLogP: 5.10
• TPSA: 151.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid (CID 89153337) is 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid is Nc1c(I)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The InChIKey is CEYJRZYASMTYMH-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H47F3IN7O5/c38-37(39,40)28-19-23(20-29(41)33(28)42)21-31(34(51)46-14-7-25(8-15-46)24-5-12-45(13-6-24)22-32(49)50)44-35(52)47-16-10-27(11-17-47)48-18-9-26-3-1-2-4-30(26)43-36(48)53/h1-4,19-20,24-25,27,31H,5-18,21-22,42H2,(H,43,53)(H,44,52)(H,49,50)/t31-/m1/s1.

What are the key properties of 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid has a molecular weight of 853.72 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 89153337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).