tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

C29H34FN4O6- — CID 58866465

IUPACtert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(-c2ccc(C(=O)N(C)c3ccc(N4CCC(N(C)C(=O)OC(C)(C)C)C4)c(F)c3)o2)c(N([O-])O)c1
InChIInChI=1S/C29H34FN4O6/c1-18-7-9-21(24(15-18)34(37)38)25-11-12-26(39-25)27(35)31(5)19-8-10-23(22(30)16-19)33-14-13-20(17-33)32(6)28(36)40-29(2,3)4/h7-12,15-16,20,37H,13-14,17H2,1-6H3/q-1
InChIKeyFBKCBXKMQHBSCL-UHFFFAOYSA-N
MW553.61 g/mol
LogP5.81
Rot. Bonds6

About tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58866465) has the molecular formula C29H34FN4O6- and a molecular weight of 553.61 g/mol. Its IUPAC name is tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58866465
Molecular FormulaC29H34FN4O6-
Molecular Weight553.61 g/mol
Exact Mass553.25
IUPAC Nametert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(-c2ccc(C(=O)N(C)c3ccc(N4CCC(N(C)C(=O)OC(C)(C)C)C4)c(F)c3)o2)c(N([O-])O)c1
InChIInChI=1S/C29H34FN4O6/c1-18-7-9-21(24(15-18)34(37)38)25-11-12-26(39-25)27(35)31(5)19-8-10-23(22(30)16-19)33-14-13-20(17-33)32(6)28(36)40-29(2,3)4/h7-12,15-16,20,37H,13-14,17H2,1-6H3/q-1
InChIKeyFBKCBXKMQHBSCL-UHFFFAOYSA-N
XLogP5.81
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58866465) is tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is Cc1ccc(-c2ccc(C(=O)N(C)c3ccc(N4CCC(N(C)C(=O)OC(C)(C)C)C4)c(F)c3)o2)c(N([O-])O)c1.
What is the InChIKey of tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is FBKCBXKMQHBSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN4O6/c1-18-7-9-21(24(15-18)34(37)38)25-11-12-26(39-25)27(35)31(5)19-8-10-23(22(30)16-19)33-14-13-20(17-33)32(6)28(36)40-29(2,3)4/h7-12,15-16,20,37H,13-14,17H2,1-6H3/q-1.
What are the key properties of tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 553.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58866465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).