methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate

C40H49F2N3O7S2 — CID 123561468

IUPACmethyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate
SMILESC=CC=CC=C(C)C(c1ccccc1)C(NC(=O)OC)C(=O)NCc1ccc(C(CO)N(CC2CC(F)(F)C2)S(=O)(=O)c2cccc(CC(C)(C)O)c2)s1
InChIInChI=1S/C40H49F2N3O7S2/c1-6-7-9-13-27(2)35(30-15-10-8-11-16-30)36(44-38(48)52-5)37(47)43-24-31-18-19-34(53-31)33(26-46)45(25-29-22-40(41,42)23-29)54(50,51)32-17-12-14-28(20-32)21-39(3,4)49/h6-20,29,33,35-36,46,49H,1,21-26H2,2-5H3,(H,43,47)(H,44,48)
InChIKeyVBSMSMMWUUNUOC-UHFFFAOYSA-N
MW785.98 g/mol
LogP6.64
Rot. Bonds18

About methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate

methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate (PubChem CID 123561468) has the molecular formula C40H49F2N3O7S2 and a molecular weight of 785.98 g/mol. Its IUPAC name is methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate
PubChem CID123561468
Molecular FormulaC40H49F2N3O7S2
Molecular Weight785.98 g/mol
Exact Mass785.30
IUPAC Namemethyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate
SMILESC=CC=CC=C(C)C(c1ccccc1)C(NC(=O)OC)C(=O)NCc1ccc(C(CO)N(CC2CC(F)(F)C2)S(=O)(=O)c2cccc(CC(C)(C)O)c2)s1
InChIInChI=1S/C40H49F2N3O7S2/c1-6-7-9-13-27(2)35(30-15-10-8-11-16-30)36(44-38(48)52-5)37(47)43-24-31-18-19-34(53-31)33(26-46)45(25-29-22-40(41,42)23-29)54(50,51)32-17-12-14-28(20-32)21-39(3,4)49/h6-20,29,33,35-36,46,49H,1,21-26H2,2-5H3,(H,43,47)(H,44,48)
InChIKeyVBSMSMMWUUNUOC-UHFFFAOYSA-N
XLogP6.64
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.98
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate (CID 123561468) is methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate is C=CC=CC=C(C)C(c1ccccc1)C(NC(=O)OC)C(=O)NCc1ccc(C(CO)N(CC2CC(F)(F)C2)S(=O)(=O)c2cccc(CC(C)(C)O)c2)s1.
What is the InChIKey of methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate?
The InChIKey is VBSMSMMWUUNUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F2N3O7S2/c1-6-7-9-13-27(2)35(30-15-10-8-11-16-30)36(44-38(48)52-5)37(47)43-24-31-18-19-34(53-31)33(26-46)45(25-29-22-40(41,42)23-29)54(50,51)32-17-12-14-28(20-32)21-39(3,4)49/h6-20,29,33,35-36,46,49H,1,21-26H2,2-5H3,(H,43,47)(H,44,48).
What are the key properties of methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate?
methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate has a molecular weight of 785.98 g/mol, XLogP of 6.64, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[5-[1-[(3,3-difluorocyclobutyl)methyl-[3-(2-hydroxy-2-methylpropyl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-4-methyl-1-oxo-3-phenylnona-4,6,8-trien-2-yl]carbamate is sourced from PubChem (CID 123561468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).