1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

C33H46F2N4O5S — CID 23398636

About 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 23398636) has the molecular formula C33H46F2N4O5S and a molecular weight of 648.82 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 23398636
• Molecular Formula: C33H46F2N4O5S
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.32
• IUPAC Name: 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: CC#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CC)NS(=O)(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C33H46F2N4O5S/c1-7-11-24-14-26(19-27(15-24)33(42)38(12-8-2)13-9-3)32(41)36-30(18-25-16-28(34)20-29(35)17-25)31(40)21-39(10-4)37-45(43,44)22-23(5)6/h14-17,19-20,23,30-31,37,40H,8-10,12-13,18,21-22H2,1-6H3,(H,36,41)
• InChIKey: CTYSEJVHKWSTAE-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 23398636) is 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is CC#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CC)NS(=O)(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is CTYSEJVHKWSTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N4O5S/c1-7-11-24-14-26(19-27(15-24)33(42)38(12-8-2)13-9-3)32(41)36-30(18-25-16-28(34)20-29(35)17-25)31(40)21-39(10-4)37-45(43,44)22-23(5)6/h14-17,19-20,23,30-31,37,40H,8-10,12-13,18,21-22H2,1-6H3,(H,36,41).

What are the key properties of 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 648.82 g/mol, XLogP of 4.11, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).